CID 5183659

4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H14O2S
SMILES
C1CCCC2=C(CC1)C=C(S2)C(=O)O
InChI
InChI=1S/C11H14O2S/c12-11(13)10-7-8-5-3-1-2-4-6-9(8)14-10/h7H,1-6H2,(H,12,13)
InChIKey
XKWUEZYMRWQSOI-UHFFFAOYSA-N
Compound name
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

210.07146 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.078736 154.6
[M+Na]+ 233.060678 159.3
[M-H]- 209.064184 156.2
[M+NH4]+ 228.105283 164.2
[M+K]+ 249.034618 158.9
[M+H-H2O]+ 193.068720 151.4
[M+HCOO]- 255.069661 161.0
[M+CH3COO]- 269.085311 159.3
[M+Na-2H]- 231.046126 152.7
[M]+ 210.07091142 153.9
[M]- 210.07200858 153.9
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