CID 9484413

3-(pyrimidin-2-ylsulfanyl)propanoic acid

Structural Information

Molecular Formula

C₇H₈N₂O₂S

SMILES

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

InChI

InChI=1S/C7H8N2O2S/c10-6(11)2-5-12-7-8-3-1-4-9-7/h1,3-4H,2,5H2,(H,10,11)

InChIKey

IXIVLKHHLBUYME-UHFFFAOYSA-N

Compound name

3-pyrimidin-2-ylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 184.03065 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]+	185.037926	135.9
[M+Na]+	207.019868	143.9
[M-H]-	183.023374	135.6
[M+NH4]+	202.064473	152.7
[M+K]+	222.993808	141.1
[M+H-H2O]+	167.027910	129.0
[M+HCOO]-	229.028851	151.4
[M+CH3COO]-	243.044501	175.9
[M+Na-2H]-	205.005316	140.1
[M]+	184.03010142	137.8
[M]-	184.03119858	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe