CID 4684558

540498-73-5

Structural Information

Molecular Formula
C21H20ClN7OS
SMILES
CC1=C(C=CC=C1Cl)NC(=O)CSC2=NN=C(N2CC=C)CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C21H20ClN7OS/c1-3-11-28-19(12-29-18-10-5-4-8-17(18)24-27-29)25-26-21(28)31-13-20(30)23-16-9-6-7-15(22)14(16)2/h3-10H,1,11-13H2,2H3,(H,23,30)
InChIKey
HGGTZNAFVIWVFA-UHFFFAOYSA-N
Compound name
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.11386 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.12114 206.6
[M+Na]+ 476.10308 218.6
[M-H]- 452.10658 211.7
[M+NH4]+ 471.14768 213.8
[M+K]+ 492.07702 209.6
[M+H-H2O]+ 436.11112 196.2
[M+HCOO]- 498.11206 216.0
[M+CH3COO]- 512.12771 215.0
[M+Na-2H]- 474.08853 204.2
[M]+ 453.11331 215.2
[M]- 453.11441 215.2
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.