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

17
Patents

236.00378 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01106 145.8
[M+Na]+ 258.99300 155.4
[M-H]- 234.99650 144.9
[M+NH4]+ 254.03760 159.8
[M+K]+ 274.96694 149.6
[M+H-H2O]+ 219.00104 139.2
[M+HCOO]- 281.00198 156.2
[M+CH3COO]- 295.01763 188.3
[M+Na-2H]- 256.97845 147.9
[M]+ 236.00323 145.6
[M]- 236.00433 145.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe