CID 16073613

Chembl386702

Structural Information

Molecular Formula
C22H18Cl2N4OS
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C4=CC=CC=C43)Cl)C)Cl
InChI
InChI=1S/C22H18Cl2N4OS/c1-13-7-9-19(18(24)11-13)25-21(29)12-30-22-27-26-14(2)28(22)20-10-8-17(23)15-5-3-4-6-16(15)20/h3-11H,12H2,1-2H3,(H,25,29)
InChIKey
LKMGYCIVBUJCSW-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-methylphenyl)-2-[[4-(4-chloronaphthalen-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.05783 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.06511 205.1
[M+Na]+ 479.04705 217.4
[M-H]- 455.05055 212.5
[M+NH4]+ 474.09165 215.0
[M+K]+ 495.02099 208.1
[M+H-H2O]+ 439.05509 195.9
[M+HCOO]- 501.05603 211.8
[M+CH3COO]- 515.07168 214.4
[M+Na-2H]- 477.03250 204.2
[M]+ 456.05728 214.3
[M]- 456.05838 214.3
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.