CID 62841259

4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid

Structural Information

Molecular Formula
C9H10O2S
SMILES
C1CC(C2=C(C1)SC=C2)C(=O)O
InChI
InChI=1S/C9H10O2S/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h4-5,7H,1-3H2,(H,10,11)
InChIKey
XGGAZRNXSISDNN-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

182.04015 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04743 136.6
[M+Na]+ 205.02937 146.7
[M+NH4]+ 200.07397 146.2
[M+K]+ 221.00331 141.0
[M-H]- 181.03287 138.2
[M+Na-2H]- 203.01482 140.2
[M]+ 182.03960 138.8
[M]- 182.04070 138.8
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