CID 3006100

Chembl562558

Structural Information

Molecular Formula
C18H16ClN3O2S
SMILES
CC1=C(N(C(=S)N1)NC2=CC(=CC=C2)Cl)C3=CC(=CC=C3)C(=O)OC
InChI
InChI=1S/C18H16ClN3O2S/c1-11-16(12-5-3-6-13(9-12)17(23)24-2)22(18(25)20-11)21-15-8-4-7-14(19)10-15/h3-10,21H,1-2H3,(H,20,25)
InChIKey
KCTRSVPHUDGMPM-UHFFFAOYSA-N
Compound name
methyl 3-[3-(3-chloroanilino)-5-methyl-2-sulfanylidene-1H-imidazol-4-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

373.0652 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.07248 185.5
[M+Na]+ 396.05442 196.0
[M-H]- 372.05792 192.8
[M+NH4]+ 391.09902 197.8
[M+K]+ 412.02836 187.8
[M+H-H2O]+ 356.06246 177.6
[M+HCOO]- 418.06340 197.8
[M+CH3COO]- 432.07905 196.0
[M+Na-2H]- 394.03987 183.7
[M]+ 373.06465 190.0
[M]- 373.06575 190.0
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