CID 1897655

4-amino-2-mercaptopyrimidine-5-carboxylic acid

Structural Information

Molecular Formula

C₅H₅N₃O₂S

SMILES

C1=NC(=S)NC(=C1C(=O)O)N

InChI

InChI=1S/C5H5N3O2S/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)

InChIKey

DRCCUWZDHQOJQA-UHFFFAOYSA-N

Compound name

6-amino-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 171.01025 Da
Monoisotopic Mass: -0.3
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]+	172.017526	131.6
[M+Na]+	193.999468	141.1
[M-H]-	170.002974	130.3
[M+NH4]+	189.044073	148.0
[M+K]+	209.973408	136.6
[M+H-H2O]+	154.007510	125.4
[M+HCOO]-	216.008451	146.6
[M+CH3COO]-	230.024101	173.4
[M+Na-2H]-	191.984916	134.3
[M]+	171.00970142	129.2
[M]-	171.01079858	129.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe