CID 96283

53286-05-8

Structural Information

Molecular Formula

C₅H₈N₄O₃S₂

SMILES

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

InChI

InChI=1S/C5H8N4O3S2/c1-13-5-8-3(6)2(4(7)9-5)14(10,11)12/h1H3,(H,10,11,12)(H4,6,7,8,9)

InChIKey

NLIPMTYIUKWPGW-UHFFFAOYSA-N

Compound name

4,6-diamino-2-methylsulfanylpyrimidine-5-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 236.00378 Da
Monoisotopic Mass: 0.2
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]+	237.01106	148.0
[M+Na]+	258.99300	156.3
[M+NH4]+	254.03760	153.3
[M+K]+	274.96694	150.6
[M-H]-	234.99650	147.2
[M+Na-2H]-	256.97845	150.2
[M]+	236.00323	149.4
[M]-	236.00433	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe