CID 15082651

137120-43-5

Structural Information

Molecular Formula
C8H10O2S
SMILES
C1CC2C=CC1C(S2)C(=O)O
InChI
InChI=1S/C8H10O2S/c9-8(10)7-5-1-3-6(11-7)4-2-5/h1,3,5-7H,2,4H2,(H,9,10)
InChIKey
UNTBBGPGONQOTC-UHFFFAOYSA-N
Compound name
2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.04015 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.047426 132.0
[M+Na]+ 193.029368 136.9
[M-H]- 169.032874 127.7
[M+NH4]+ 188.073973 156.7
[M+K]+ 209.003308 135.3
[M+H-H2O]+ 153.037410 129.3
[M+HCOO]- 215.038351 139.0
[M+CH3COO]- 229.054001 143.0
[M+Na-2H]- 191.014816 141.7
[M]+ 170.03960142 135.1
[M]- 170.04069858 135.1
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.