CID 1979764

573974-22-8

Structural Information

Molecular Formula
C19H18ClN5OS
SMILES
CC1=C(C=CC=C1Cl)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3
InChI
InChI=1S/C19H18ClN5OS/c1-3-11-25-18(16-8-4-5-10-21-16)23-24-19(25)27-12-17(26)22-15-9-6-7-14(20)13(15)2/h3-10H,1,11-12H2,2H3,(H,22,26)
InChIKey
AMDPCEYNBWUJRF-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.09207 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.09935 193.6
[M+Na]+ 422.08129 208.3
[M+NH4]+ 417.12589 199.7
[M+K]+ 438.05523 199.7
[M-H]- 398.08479 197.7
[M+Na-2H]- 420.06674 201.5
[M]+ 399.09152 197.5
[M]- 399.09262 197.5
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.