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: 67
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]+	200.048826	140.1
[M+Na]+	222.030768	148.9
[M-H]-	198.034274	139.9
[M+NH4]+	217.075373	156.2
[M+K]+	238.004708	145.5
[M+H-H2O]+	182.038810	133.2
[M+HCOO]-	244.039751	155.8
[M+CH3COO]-	258.055401	182.5
[M+Na-2H]-	220.016216	142.4
[M]+	199.04100142	141.0
[M]-	199.04209858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe