CID 3006102

Chembl562042

Structural Information

Molecular Formula
C18H17N3O2S
SMILES
CC1=CC(=CC=C1)NN2C(=C(NC2=S)C)C3=CC(=CC=C3)C(=O)O
InChI
InChI=1S/C18H17N3O2S/c1-11-5-3-8-15(9-11)20-21-16(12(2)19-18(21)24)13-6-4-7-14(10-13)17(22)23/h3-10,20H,1-2H3,(H,19,24)(H,22,23)
InChIKey
XAYRPKXWCSQXRQ-UHFFFAOYSA-N
Compound name
3-[5-methyl-3-(3-methylanilino)-2-sulfanylidene-1H-imidazol-4-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

339.10416 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11144 178.7
[M+Na]+ 362.09338 188.1
[M-H]- 338.09688 184.7
[M+NH4]+ 357.13798 190.6
[M+K]+ 378.06732 180.3
[M+H-H2O]+ 322.10142 170.6
[M+HCOO]- 384.10236 194.1
[M+CH3COO]- 398.11801 188.9
[M+Na-2H]- 360.07883 177.0
[M]+ 339.10361 179.4
[M]- 339.10471 179.4
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

patents stripe