CID 767738

19156-54-8

Structural Information

Molecular Formula
C9H10O2S
SMILES
C1CCC2=C(C1)C(=CS2)C(=O)O
InChI
InChI=1S/C9H10O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h5H,1-4H2,(H,10,11)
InChIKey
TUZZQEHPGHKGRJ-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

117
Patents

182.04015 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe