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 137.1
[M+Na]+ 205.02937 144.6
[M-H]- 181.03287 140.3
[M+NH4]+ 200.07397 159.8
[M+K]+ 221.00331 141.9
[M+H-H2O]+ 165.03741 132.8
[M+HCOO]- 227.03835 152.4
[M+CH3COO]- 241.05400 175.8
[M+Na-2H]- 203.01482 138.9
[M]+ 182.03960 136.4
[M]- 182.04070 136.4
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