CID 3770888

2-({4-allyl-5-[(3-chloroanilino)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(2-methylphenyl)acetamide

Structural Information

Molecular Formula
C21H22ClN5OS
SMILES
CC1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC=C)CNC3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H22ClN5OS/c1-3-11-27-19(13-23-17-9-6-8-16(22)12-17)25-26-21(27)29-14-20(28)24-18-10-5-4-7-15(18)2/h3-10,12,23H,1,11,13-14H2,2H3,(H,24,28)
InChIKey
IVAKLWNHFXAVSI-UHFFFAOYSA-N
Compound name
2-[[5-[(3-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.12335 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.130626 201.4
[M+Na]+ 450.112568 209.4
[M-H]- 426.116074 207.6
[M+NH4]+ 445.157173 210.1
[M+K]+ 466.086508 200.4
[M+H-H2O]+ 410.120610 191.2
[M+HCOO]- 472.121551 213.6
[M+CH3COO]- 486.137201 228.8
[M+Na-2H]- 448.098016 200.0
[M]+ 427.12280142 206.5
[M]- 427.12389858 206.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.