CID 43622195

1014630-98-8

Structural Information

Molecular Formula

C₈H₅N₃O₂S

SMILES

C1=CN=C(N=C1)C2=NC=C(S2)C(=O)O

InChI

InChI=1S/C8H5N3O2S/c12-8(13)5-4-11-7(14-5)6-9-2-1-3-10-6/h1-4H,(H,12,13)

InChIKey

LRXDMOYYUDZFCC-UHFFFAOYSA-N

Compound name

2-pyrimidin-2-yl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 207.01025 Da
Monoisotopic Mass: 0.8
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]+	208.01753	140.3
[M+Na]+	229.99947	150.6
[M-H]-	206.00297	142.9
[M+NH4]+	225.04407	156.9
[M+K]+	245.97341	147.1
[M+H-H2O]+	190.00751	132.9
[M+HCOO]-	252.00845	156.8
[M+CH3COO]-	266.02410	153.1
[M+Na-2H]-	227.98492	143.3
[M]+	207.00970	142.1
[M]-	207.01080	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe