CID 204977

3-(1-nitropropyl)thiolane 1,1-dioxide

Structural Information

Molecular Formula
C7H13NO4S
SMILES
CCC(C1CCS(=O)(=O)C1)[N+](=O)[O-]
InChI
InChI=1S/C7H13NO4S/c1-2-7(8(9)10)6-3-4-13(11,12)5-6/h6-7H,2-5H2,1H3
InChIKey
AUNLMUKUEBYECH-UHFFFAOYSA-N
Compound name
3-(1-nitropropyl)thiolane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.05653 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.06381 142.3
[M+Na]+ 230.04575 148.8
[M-H]- 206.04925 145.8
[M+NH4]+ 225.09035 164.2
[M+K]+ 246.01969 143.7
[M+H-H2O]+ 190.05379 142.7
[M+HCOO]- 252.05473 160.6
[M+CH3COO]- 266.07038 174.8
[M+Na-2H]- 228.03120 145.4
[M]+ 207.05598 141.4
[M]- 207.05708 141.4
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.