CID 3006098

Chembl541495

Structural Information

Molecular Formula
C17H13ClN4S
SMILES
CC1=C(N(C(=S)N1)NC2=CC(=CC=C2)Cl)C3=CC=CC(=C3)C#N
InChI
InChI=1S/C17H13ClN4S/c1-11-16(13-5-2-4-12(8-13)10-19)22(17(23)20-11)21-15-7-3-6-14(18)9-15/h2-9,21H,1H3,(H,20,23)
InChIKey
CSVFQONPEYOKQE-UHFFFAOYSA-N
Compound name
3-[3-(3-chloroanilino)-5-methyl-2-sulfanylidene-1H-imidazol-4-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

340.05493 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06221 186.1
[M+Na]+ 363.04415 199.3
[M-H]- 339.04765 191.2
[M+NH4]+ 358.08875 198.1
[M+K]+ 379.01809 189.2
[M+H-H2O]+ 323.05219 171.4
[M+HCOO]- 385.05313 195.6
[M+CH3COO]- 399.06878 195.0
[M+Na-2H]- 361.02960 184.5
[M]+ 340.05438 182.8
[M]- 340.05548 182.8
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

patents stripe