CID 59679274

1553907-17-7

Structural Information

Molecular Formula
C5H6N2O4S
SMILES
CS(=O)(=O)C1=NC=C(N1)C(=O)O
InChI
InChI=1S/C5H6N2O4S/c1-12(10,11)5-6-2-3(7-5)4(8)9/h2H,1H3,(H,6,7)(H,8,9)
InChIKey
ZPACWWMJIYDDEH-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-1H-imidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

190.00482 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.01210 136.7
[M+Na]+ 212.99404 146.5
[M-H]- 188.99754 136.1
[M+NH4]+ 208.03864 154.6
[M+K]+ 228.96798 144.0
[M+H-H2O]+ 173.00208 131.5
[M+HCOO]- 235.00302 151.3
[M+CH3COO]- 249.01867 171.5
[M+Na-2H]- 210.97949 139.3
[M]+ 190.00427 138.2
[M]- 190.00537 138.2
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