CID 112031

10359-57-6

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]+ 182.011766 126.6
[M+Na]+ 203.993708 132.0
[M-H]- 179.997214 127.8
[M+NH4]+ 199.038313 139.9
[M+K]+ 219.967648 129.8
[M+H-H2O]+ 164.001750 121.4
[M+HCOO]- 226.002691 142.1
[M+CH3COO]- 240.018341 170.7
[M+Na-2H]- 201.979156 131.0
[M]+ 181.00394142 134.0
[M]- 181.00503858 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.