CID 15082651

2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylicacid

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]+ 171.04743 132.0
[M+Na]+ 193.02937 136.9
[M-H]- 169.03287 127.7
[M+NH4]+ 188.07397 156.7
[M+K]+ 209.00331 135.3
[M+H-H2O]+ 153.03741 129.3
[M+HCOO]- 215.03835 139.0
[M+CH3COO]- 229.05400 143.0
[M+Na-2H]- 191.01482 141.7
[M]+ 170.03960 135.1
[M]- 170.04070 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.