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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.