CID 542183

Brn 5554904

Structural Information

Molecular Formula
C8H13N3O4S
SMILES
CN1C=NC(=C1SCC(COC)O)[N+](=O)[O-]
InChI
InChI=1S/C8H13N3O4S/c1-10-5-9-7(11(13)14)8(10)16-4-6(12)3-15-2/h5-6,12H,3-4H2,1-2H3
InChIKey
BRBQISRTPPQZGK-UHFFFAOYSA-N
Compound name
1-methoxy-3-(3-methyl-5-nitroimidazol-4-yl)sulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.06268 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.069956 151.3
[M+Na]+ 270.051898 158.5
[M-H]- 246.055404 151.7
[M+NH4]+ 265.096503 166.9
[M+K]+ 286.025838 152.5
[M+H-H2O]+ 230.059940 149.0
[M+HCOO]- 292.060881 168.1
[M+CH3COO]- 306.076531 183.2
[M+Na-2H]- 268.037346 153.7
[M]+ 247.06213142 153.7
[M]- 247.06322858 153.7
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.