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]+ 248.06996 150.9
[M+Na]+ 270.05190 160.2
[M+NH4]+ 265.09650 156.6
[M+K]+ 286.02584 159.3
[M-H]- 246.05540 150.5
[M+Na-2H]- 268.03735 152.7
[M]+ 247.06213 152.1
[M]- 247.06323 152.1
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.