CID 82539202

3-(((4-methylthiazol-2-yl)methyl)amino)benzoic acid

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
CC1=CSC(=N1)CNC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C12H12N2O2S/c1-8-7-17-11(14-8)6-13-10-4-2-3-9(5-10)12(15)16/h2-5,7,13H,6H2,1H3,(H,15,16)
InChIKey
DUPJONWULODFDR-UHFFFAOYSA-N
Compound name
3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

248.06195 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06923 154.6
[M+Na]+ 271.05117 165.7
[M+NH4]+ 266.09577 162.3
[M+K]+ 287.02511 159.8
[M-H]- 247.05467 157.5
[M+Na-2H]- 269.03662 160.9
[M]+ 248.06140 157.2
[M]- 248.06250 157.2
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

patents stripe