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: 3
Patents: 248.06195 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	249.069226	153.7
[M+Na]+	271.051168	161.9
[M-H]-	247.054674	158.6
[M+NH4]+	266.095773	171.1
[M+K]+	287.025108	157.6
[M+H-H2O]+	231.059210	146.7
[M+HCOO]-	293.060151	172.3
[M+CH3COO]-	307.075801	191.0
[M+Na-2H]-	269.036616	154.9
[M]+	248.06140142	155.5
[M]-	248.06249858	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe