CID 15341443

100130-05-0

Structural Information

Molecular Formula

C₆H₇N₃O₂S

SMILES

CSC1=NC=C(C(=N1)C(=O)O)N

InChI

InChI=1S/C6H7N3O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,7H2,1H3,(H,10,11)

InChIKey

NTEPDMJNOBYJHJ-UHFFFAOYSA-N

Compound name

5-amino-2-methylsulfanylpyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 185.0259 Da
Monoisotopic Mass: 0.8
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]+	186.03318	135.7
[M+Na]+	208.01512	145.0
[M-H]-	184.01862	135.7
[M+NH4]+	203.05972	152.5
[M+K]+	223.98906	141.8
[M+H-H2O]+	168.02316	129.1
[M+HCOO]-	230.02410	151.8
[M+CH3COO]-	244.03975	179.5
[M+Na-2H]-	206.00057	138.5
[M]+	185.02535	136.3
[M]-	185.02645	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe