CID 151336

56396-28-2

Structural Information

Molecular Formula
C6H9N3O6S
SMILES
CC1=NC=C(N1CCOS(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H9N3O6S/c1-5-7-4-6(9(10)11)8(5)2-3-15-16(12,13)14/h4H,2-3H2,1H3,(H,12,13,14)
InChIKey
CGHXCDGMIYKRME-UHFFFAOYSA-N
Compound name
2-(2-methyl-5-nitroimidazol-1-yl)ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

251.02121 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.02849 148.5
[M+Na]+ 274.01043 157.0
[M-H]- 250.01393 149.4
[M+NH4]+ 269.05503 163.7
[M+K]+ 289.98437 151.2
[M+H-H2O]+ 234.01847 146.9
[M+HCOO]- 296.01941 166.1
[M+CH3COO]- 310.03506 179.1
[M+Na-2H]- 271.99588 154.8
[M]+ 251.02066 151.5
[M]- 251.02176 151.5
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

No patent data available for this compound.