CID 422292

63628-60-4

Structural Information

Molecular Formula

C₅H₆N₂O₂S

SMILES

C1=C(N=C(S1)CN)C(=O)O

InChI

InChI=1S/C5H6N2O2S/c6-1-4-7-3(2-10-4)5(8)9/h2H,1,6H2,(H,8,9)

InChIKey

DOIRUXCDSGNCMX-UHFFFAOYSA-N

Compound name

2-(aminomethyl)-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 158.015 Da
Monoisotopic Mass: -2.6
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]+	159.022276	129.6
[M+Na]+	181.004218	138.5
[M-H]-	157.007724	130.9
[M+NH4]+	176.048823	150.4
[M+K]+	196.978158	136.2
[M+H-H2O]+	141.012260	123.9
[M+HCOO]-	203.013201	148.1
[M+CH3COO]-	217.028851	172.5
[M+Na-2H]-	178.989666	131.2
[M]+	158.01445142	129.8
[M]-	158.01554858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe