CID 275300

89853-87-2

Structural Information

Molecular Formula

C₇H₉N₃O₂S

SMILES

CCSC1=NC=C(C(=N1)N)C(=O)O

InChI

InChI=1S/C7H9N3O2S/c1-2-13-7-9-3-4(6(11)12)5(8)10-7/h3H,2H2,1H3,(H,11,12)(H2,8,9,10)

InChIKey

TYAKXNHFMATCHA-UHFFFAOYSA-N

Compound name

4-amino-2-ethylsulfanylpyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 199.04155 Da
Monoisotopic Mass: 1.1
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]+	200.04883	141.1
[M+Na]+	222.03077	151.7
[M+NH4]+	217.07537	147.6
[M+K]+	238.00471	145.6
[M-H]-	198.03427	141.1
[M+Na-2H]-	220.01622	145.2
[M]+	199.04100	142.7
[M]-	199.04210	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe