PubChemLite - 3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-5-cyano-n,n-dimethyl-benzamide (C25H22ClN5O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC(=CC(=C1)C#N)N(CC2=CC(=CC=C2)Cl)C(=O)CC(=O)C3=NC=CC(=N3)OC

InChI

InChI=1S/C25H22ClN5O4/c1-30(2)25(34)18-9-17(14-27)11-20(12-18)31(15-16-5-4-6-19(26)10-16)23(33)13-21(32)24-28-8-7-22(29-24)35-3/h4-12H,13,15H2,1-3H3

InChIKey

QPKINCSFLPHHDS-UHFFFAOYSA-N

Compound name

3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-5-cyano-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]+	492.14330	217.7
[M+Na]+	514.12524	224.4
[M-H]-	490.12874	223.8
[M+NH4]+	509.16984	221.4
[M+K]+	530.09918	219.5
[M+H-H2O]+	474.13328	199.2
[M+HCOO]-	536.13422	229.8
[M+CH3COO]-	550.14987	253.9
[M+Na-2H]-	512.11069	215.1
[M]+	491.13547	218.6
[M]-	491.13657	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.14330

217.7

[M+Na]+

514.12524

224.4

[M-H]-

490.12874

223.8

[M+NH4]+

509.16984

221.4

[M+K]+

530.09918

219.5

[M+H-H2O]+

474.13328

199.2

[M+HCOO]-

536.13422

229.8

[M+CH3COO]-

550.14987

253.9

[M+Na-2H]-

512.11069

215.1

[M]+

491.13547

218.6

[M]-

491.13657

218.6

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

3-[(3-chlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-5-cyano-n,n-dimethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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