CID 3695709

538337-17-6

Structural Information

Molecular Formula
C22H24ClN5OS
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)CNC3=C(C(=CC=C3)Cl)C
InChI
InChI=1S/C22H24ClN5OS/c1-4-12-28-20(13-24-19-7-5-6-18(23)16(19)3)26-27-22(28)30-14-21(29)25-17-10-8-15(2)9-11-17/h4-11,24H,1,12-14H2,2-3H3,(H,25,29)
InChIKey
KMERTBHANXBNDF-UHFFFAOYSA-N
Compound name
2-[[5-[(3-chloro-2-methylanilino)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

441.139 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.14628 207.4
[M+Na]+ 464.12822 220.7
[M+NH4]+ 459.17282 213.3
[M+K]+ 480.10216 211.7
[M-H]- 440.13172 212.4
[M+Na-2H]- 462.11367 214.5
[M]+ 441.13845 211.3
[M]- 441.13955 211.3
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.