CID 84049165

1783317-08-7

Structural Information

Molecular Formula
C6H8O4S
SMILES
C1C2C(C2C(=O)O)CS1(=O)=O
InChI
InChI=1S/C6H8O4S/c7-6(8)5-3-1-11(9,10)2-4(3)5/h3-5H,1-2H2,(H,7,8)
InChIKey
IUZPVUZQTFUBDQ-UHFFFAOYSA-N
Compound name
3,3-dioxo-3lambda6-thiabicyclo[3.1.0]hexane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

176.01433 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02161 130.8
[M+Na]+ 199.00355 142.3
[M-H]- 175.00705 135.4
[M+NH4]+ 194.04815 150.6
[M+K]+ 214.97749 139.4
[M+H-H2O]+ 159.01159 128.0
[M+HCOO]- 221.01253 146.8
[M+CH3COO]- 235.02818 176.5
[M+Na-2H]- 196.98900 134.3
[M]+ 176.01378 136.3
[M]- 176.01488 136.3
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

patents stripe