CID 145913610

2377036-30-9

Structural Information

Molecular Formula
C6H8O4S
SMILES
C1C2CC1(CS2(=O)=O)C(=O)O
InChI
InChI=1S/C6H8O4S/c7-5(8)6-1-4(2-6)11(9,10)3-6/h4H,1-3H2,(H,7,8)
InChIKey
XKCWAUKEPHYEPM-UHFFFAOYSA-N
Compound name
2,2-dioxo-2lambda6-thiabicyclo[2.1.1]hexane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.01433 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02161 140.3
[M+Na]+ 199.00355 147.7
[M-H]- 175.00705 140.6
[M+NH4]+ 194.04815 164.2
[M+K]+ 214.97749 148.9
[M+H-H2O]+ 159.01159 135.8
[M+HCOO]- 221.01253 152.8
[M+CH3COO]- 235.02818 177.8
[M+Na-2H]- 196.98900 147.0
[M]+ 176.01378 156.1
[M]- 176.01488 156.1
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.