CID 7862520

Chembl378245

Structural Information

Molecular Formula
C18H17ClN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3Cl)C
InChI
InChI=1S/C18H17ClN4OS/c1-12-7-9-14(10-8-12)23-13(2)21-22-18(23)25-11-17(24)20-16-6-4-3-5-15(16)19/h3-10H,11H2,1-2H3,(H,20,24)
InChIKey
UROXPKZBKQSFPD-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

372.08115 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08843 185.9
[M+Na]+ 395.07037 196.0
[M-H]- 371.07387 192.7
[M+NH4]+ 390.11497 197.4
[M+K]+ 411.04431 188.3
[M+H-H2O]+ 355.07841 176.6
[M+HCOO]- 417.07935 198.0
[M+CH3COO]- 431.09500 196.1
[M+Na-2H]- 393.05582 185.0
[M]+ 372.08060 191.4
[M]- 372.08170 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.