CID 272253

32476-23-6

Structural Information

Molecular Formula
C7H8O3S
SMILES
C1C2C3C=CC(C2S1(=O)=O)O3
InChI
InChI=1S/C7H8O3S/c8-11(9)3-4-5-1-2-6(10-5)7(4)11/h1-2,4-7H,3H2
InChIKey
MMTOYCALILSUEW-UHFFFAOYSA-N
Compound name
9-oxa-3lambda6-thiatricyclo[4.2.1.02,5]non-7-ene 3,3-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.01941 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.02669 122.8
[M+Na]+ 195.00863 132.3
[M-H]- 171.01213 128.6
[M+NH4]+ 190.05323 144.3
[M+K]+ 210.98257 134.5
[M+H-H2O]+ 155.01667 117.0
[M+HCOO]- 217.01761 139.4
[M+CH3COO]- 231.03326 178.8
[M+Na-2H]- 192.99408 129.0
[M]+ 172.01886 137.1
[M]- 172.01996 137.1
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.