CID 3161245

4h,5h,6h,7h,8h-cyclohepta[b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H12O2S
SMILES
C1CCC2=C(CC1)SC(=C2)C(=O)O
InChI
InChI=1S/C10H12O2S/c11-10(12)9-6-7-4-2-1-3-5-8(7)13-9/h6H,1-5H2,(H,11,12)
InChIKey
FUUKNDGHOIUHLN-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

196.0558 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.06308 141.1
[M+Na]+ 219.04502 145.7
[M-H]- 195.04852 145.2
[M+NH4]+ 214.08962 161.4
[M+K]+ 235.01896 146.9
[M+H-H2O]+ 179.05306 137.3
[M+HCOO]- 241.05400 155.3
[M+CH3COO]- 255.06965 152.7
[M+Na-2H]- 217.03047 141.7
[M]+ 196.05525 137.2
[M]- 196.05635 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe