PubChemLite - 2-({4-allyl-5-[(3-chloro-2-methylanilino)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(2,6-dimethylphenyl)acetamide (C23H26ClN5OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CSC2=NN=C(N2CC=C)CNC3=C(C(=CC=C3)Cl)C

InChI

InChI=1S/C23H26ClN5OS/c1-5-12-29-20(13-25-19-11-7-10-18(24)17(19)4)27-28-23(29)31-14-21(30)26-22-15(2)8-6-9-16(22)3/h5-11,25H,1,12-14H2,2-4H3,(H,26,30)

InChIKey

FBDREMHDIKQHDT-UHFFFAOYSA-N

Compound name

2-[[5-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

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]+	456.16194	211.6
[M+Na]+	478.14388	220.2
[M-H]-	454.14738	218.1
[M+NH4]+	473.18848	219.6
[M+K]+	494.11782	210.9
[M+H-H2O]+	438.15192	201.5
[M+HCOO]-	500.15286	223.0
[M+CH3COO]-	514.16851	237.0
[M+Na-2H]-	476.12933	207.7
[M]+	455.15411	218.1
[M]-	455.15521	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.16194

211.6

[M+Na]+

478.14388

220.2

[M-H]-

454.14738

218.1

[M+NH4]+

473.18848

219.6

[M+K]+

494.11782

210.9

[M+H-H2O]+

438.15192

201.5

[M+HCOO]-

500.15286

223.0

[M+CH3COO]-

514.16851

237.0

[M+Na-2H]-

476.12933

207.7

[M]+

455.15411

218.1

[M]-

455.15521

218.1

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

2-({4-allyl-5-[(3-chloro-2-methylanilino)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(2,6-dimethylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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