CID 3006101

Chembl561831

Structural Information

Molecular Formula
C17H14ClN3O2S
SMILES
CC1=C(N(C(=S)N1)NC2=CC(=CC=C2)Cl)C3=CC(=CC=C3)C(=O)O
InChI
InChI=1S/C17H14ClN3O2S/c1-10-15(11-4-2-5-12(8-11)16(22)23)21(17(24)19-10)20-14-7-3-6-13(18)9-14/h2-9,20H,1H3,(H,19,24)(H,22,23)
InChIKey
RDMJXXCAYPMPTF-UHFFFAOYSA-N
Compound name
3-[3-(3-chloroanilino)-5-methyl-2-sulfanylidene-1H-imidazol-4-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

359.04953 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05681 180.6
[M+Na]+ 382.03875 190.9
[M-H]- 358.04225 186.6
[M+NH4]+ 377.08335 192.6
[M+K]+ 398.01269 182.2
[M+H-H2O]+ 342.04679 173.2
[M+HCOO]- 404.04773 191.7
[M+CH3COO]- 418.06338 190.8
[M+Na-2H]- 380.02420 178.9
[M]+ 359.04898 183.0
[M]- 359.05008 183.0
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