CID 24274675

1368350-41-7

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S

SMILES

CC1=C(SC(=N1)C2=CC=CC(=C2)CN)C(=O)O

InChI

InChI=1S/C12H12N2O2S/c1-7-10(12(15)16)17-11(14-7)9-4-2-3-8(5-9)6-13/h2-5H,6,13H2,1H3,(H,15,16)

InChIKey

UXDLMLVFUSSFQK-UHFFFAOYSA-N

Compound name

2-[3-(aminomethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 248.06195 Da
Monoisotopic Mass: -0.5
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	154.1
[M+Na]+	271.051168	163.2
[M-H]-	247.054674	158.8
[M+NH4]+	266.095773	171.5
[M+K]+	287.025108	158.5
[M+H-H2O]+	231.059210	147.4
[M+HCOO]-	293.060151	172.0
[M+CH3COO]-	307.075801	191.6
[M+Na-2H]-	269.036616	153.6
[M]+	248.06140142	155.3
[M]-	248.06249858	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.