CID 374050

Nsc651246

Structural Information

Molecular Formula
C15H12N2O2S
SMILES
CC1=NC2=C(S1)C=CC(=C2)NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C15H12N2O2S/c1-9-16-13-8-10(6-7-14(13)20-9)17-12-5-3-2-4-11(12)15(18)19/h2-8,17H,1H3,(H,18,19)
InChIKey
AENXQGKMTSDDTE-UHFFFAOYSA-N
Compound name
2-[(2-methyl-1,3-benzothiazol-5-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.06195 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.06923 161.4
[M+Na]+ 307.05117 171.7
[M-H]- 283.05467 167.8
[M+NH4]+ 302.09577 178.7
[M+K]+ 323.02511 166.2
[M+H-H2O]+ 267.05921 154.6
[M+HCOO]- 329.06015 180.4
[M+CH3COO]- 343.07580 173.9
[M+Na-2H]- 305.03662 164.8
[M]+ 284.06140 165.2
[M]- 284.06250 165.2
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

No patent data available for this compound.