CID 155820837

2490403-98-8

Structural Information

Molecular Formula
C7H10O4S
SMILES
C1CC2CC1C(S2(=O)=O)C(=O)O
InChI
InChI=1S/C7H10O4S/c8-7(9)6-4-1-2-5(3-4)12(6,10)11/h4-6H,1-3H2,(H,8,9)
InChIKey
QQGDRYWKBOQSRZ-UHFFFAOYSA-N
Compound name
2,2-dioxo-2lambda6-thiabicyclo[2.2.1]heptane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.02998 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.03726 138.1
[M+Na]+ 213.01920 147.7
[M-H]- 189.02270 140.4
[M+NH4]+ 208.06380 164.8
[M+K]+ 228.99314 145.8
[M+H-H2O]+ 173.02724 136.4
[M+HCOO]- 235.02818 153.7
[M+CH3COO]- 249.04383 175.2
[M+Na-2H]- 211.00465 140.0
[M]+ 190.02943 140.5
[M]- 190.03053 140.5
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.