CID 4463487

538337-34-7

Structural Information

Molecular Formula
C21H22ClN5OS
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)CNC3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H22ClN5OS/c1-3-11-27-19(13-23-18-6-4-5-16(22)12-18)25-26-21(27)29-14-20(28)24-17-9-7-15(2)8-10-17/h3-10,12,23H,1,11,13-14H2,2H3,(H,24,28)
InChIKey
OPAQEEAUCDROAB-UHFFFAOYSA-N
Compound name
2-[[5-[(3-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-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]+ 428.13063 201.4
[M+Na]+ 450.11257 209.4
[M-H]- 426.11607 207.6
[M+NH4]+ 445.15717 210.1
[M+K]+ 466.08651 200.4
[M+H-H2O]+ 410.12061 191.2
[M+HCOO]- 472.12155 213.6
[M+CH3COO]- 486.13720 228.8
[M+Na-2H]- 448.09802 200.0
[M]+ 427.12280 206.5
[M]- 427.12390 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.