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

11
Patents

210.07146 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07874 154.6
[M+Na]+ 233.06068 159.3
[M-H]- 209.06418 156.2
[M+NH4]+ 228.10528 164.2
[M+K]+ 249.03462 158.9
[M+H-H2O]+ 193.06872 151.4
[M+HCOO]- 255.06966 161.0
[M+CH3COO]- 269.08531 159.3
[M+Na-2H]- 231.04613 152.7
[M]+ 210.07091 153.9
[M]- 210.07201 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