CID 43622194

1104276-29-0

Structural Information

Molecular Formula

C₉H₇N₃O₂S

SMILES

CC1=C(SC(=N1)C2=NC=CC=N2)C(=O)O

InChI

InChI=1S/C9H7N3O2S/c1-5-6(9(13)14)15-8(12-5)7-10-3-2-4-11-7/h2-4H,1H3,(H,13,14)

InChIKey

LSOLFLCPKUKMAX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 221.0259 Da
Monoisotopic Mass: 1.2
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]+	222.03318	144.8
[M+Na]+	244.01512	155.5
[M-H]-	220.01862	147.6
[M+NH4]+	239.05972	161.1
[M+K]+	259.98906	151.8
[M+H-H2O]+	204.02316	137.4
[M+HCOO]-	266.02410	160.9
[M+CH3COO]-	280.03975	157.5
[M+Na-2H]-	242.00057	146.6
[M]+	221.02535	147.3
[M]-	221.02645	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe