PubChemLite - 3-[(3-chloro-4-isopropoxy-phenyl)methyl-[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide (C25H28ClN5O4)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)OC(C)C)Cl)C3=CC=CC(=C3)C(=O)N(C)C

InChI

InChI=1S/C25H28ClN5O4/c1-15(2)35-22-10-9-17(11-20(22)26)14-31(19-8-6-7-18(12-19)25(34)30(4)5)23(33)13-21(32)24-27-16(3)28-29-24/h6-12,15H,13-14H2,1-5H3,(H,27,28,29)

InChIKey

ZCQZVJHNBWPYCP-UHFFFAOYSA-N

Compound name

3-[(3-chloro-4-propan-2-yloxyphenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	498.19026	216.5
[M+Na]+	520.17220	220.6
[M-H]-	496.17570	224.2
[M+NH4]+	515.21680	221.4
[M+K]+	536.14614	217.4
[M+H-H2O]+	480.18024	205.5
[M+HCOO]-	542.18118	229.8
[M+CH3COO]-	556.19683	248.7
[M+Na-2H]-	518.15765	211.5
[M]+	497.18243	223.4
[M]-	497.18353	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.19026

216.5

[M+Na]+

520.17220

220.6

[M-H]-

496.17570

224.2

[M+NH4]+

515.21680

221.4

[M+K]+

536.14614

217.4

[M+H-H2O]+

480.18024

205.5

[M+HCOO]-

542.18118

229.8

[M+CH3COO]-

556.19683

248.7

[M+Na-2H]-

518.15765

211.5

[M]+

497.18243

223.4

[M]-

497.18353

223.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-[(3-chloro-4-isopropoxy-phenyl)methyl-[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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