CID 82539202

1368359-84-5

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 153.7
[M+Na]+ 271.05117 161.9
[M-H]- 247.05467 158.6
[M+NH4]+ 266.09577 171.1
[M+K]+ 287.02511 157.6
[M+H-H2O]+ 231.05921 146.7
[M+HCOO]- 293.06015 172.3
[M+CH3COO]- 307.07580 191.0
[M+Na-2H]- 269.03662 154.9
[M]+ 248.06140 155.5
[M]- 248.06250 155.5
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