CID 16073590

Chembl215922

Structural Information

Molecular Formula
C18H16Cl2N4OS
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3Cl)C)Cl
InChI
InChI=1S/C18H16Cl2N4OS/c1-11-7-8-15(14(20)9-11)21-17(25)10-26-18-23-22-12(2)24(18)16-6-4-3-5-13(16)19/h3-9H,10H2,1-2H3,(H,21,25)
InChIKey
MSGICQLEOYIRRS-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-methylphenyl)-2-[[4-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.04218 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.04946 191.6
[M+Na]+ 429.03140 202.5
[M-H]- 405.03490 197.9
[M+NH4]+ 424.07600 202.3
[M+K]+ 445.00534 194.2
[M+H-H2O]+ 389.03944 182.7
[M+HCOO]- 451.04038 198.4
[M+CH3COO]- 465.05603 201.2
[M+Na-2H]- 427.01685 189.1
[M]+ 406.04163 198.4
[M]- 406.04273 198.4
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.