CID 112031

3-methyl-3-nitro-1-oxothietane-2,4-diol

Structural Information

Molecular Formula
C4H7NO5S
SMILES
CC1(C(S(=O)C1O)O)[N+](=O)[O-]
InChI
InChI=1S/C4H7NO5S/c1-4(5(8)9)2(6)11(10)3(4)7/h2-3,6-7H,1H3
InChIKey
QYTRQJVRZWHUCU-UHFFFAOYSA-N
Compound name
3-methyl-3-nitro-1-oxothietane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.00449 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.01177 126.6
[M+Na]+ 203.99371 132.0
[M-H]- 179.99721 127.8
[M+NH4]+ 199.03831 139.9
[M+K]+ 219.96765 129.8
[M+H-H2O]+ 164.00175 121.4
[M+HCOO]- 226.00269 142.1
[M+CH3COO]- 240.01834 170.7
[M+Na-2H]- 201.97916 131.0
[M]+ 181.00394 134.0
[M]- 181.00504 134.0
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.