CID 4962605

31112-90-0

Structural Information

Molecular Formula

C₁₀H₈N₂O₂S

SMILES

C1=CC(=CN=C1)C2=NC(=CS2)CC(=O)O

InChI

InChI=1S/C10H8N2O2S/c13-9(14)4-8-6-15-10(12-8)7-2-1-3-11-5-7/h1-3,5-6H,4H2,(H,13,14)

InChIKey

ZKEORNUIZYBTGA-UHFFFAOYSA-N

Compound name

2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 220.03065 Da
Monoisotopic Mass: 1.0
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]+	221.037926	145.3
[M+Na]+	243.019868	154.6
[M-H]-	219.023374	148.9
[M+NH4]+	238.064473	162.6
[M+K]+	258.993808	150.8
[M+H-H2O]+	203.027910	138.1
[M+HCOO]-	265.028851	162.4
[M+CH3COO]-	279.044501	181.7
[M+Na-2H]-	241.005316	147.4
[M]+	220.03010142	147.2
[M]-	220.03119858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe