CID 178244335

1-nitro-2-thiophen-2-ylethane-1,2-diol

Structural Information

Molecular Formula
C6H7NO4S
SMILES
C1=CSC(=C1)C(C([N+](=O)[O-])O)O
InChI
InChI=1S/C6H7NO4S/c8-5(6(9)7(10)11)4-2-1-3-12-4/h1-3,5-6,8-9H
InChIKey
YFYRMUGUPAKTCA-UHFFFAOYSA-N
Compound name
1-nitro-2-thiophen-2-ylethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.00958 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.016856 136.8
[M+Na]+ 211.998798 142.3
[M-H]- 188.002304 137.9
[M+NH4]+ 207.043403 155.9
[M+K]+ 227.972738 136.7
[M+H-H2O]+ 172.006840 136.2
[M+HCOO]- 234.007781 154.1
[M+CH3COO]- 248.023431 167.5
[M+Na-2H]- 209.984246 139.3
[M]+ 189.00903142 134.5
[M]- 189.01012858 134.5
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.