CID 75833

2635-75-8

Structural Information

Molecular Formula
C10H8O2S
SMILES
C1=CC(=C2C=CSC2=C1)CC(=O)O
InChI
InChI=1S/C10H8O2S/c11-10(12)6-7-2-1-3-9-8(7)4-5-13-9/h1-5H,6H2,(H,11,12)
InChIKey
IFOMXIGWQFOYLA-UHFFFAOYSA-N
Compound name
2-(1-benzothiophen-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

182
Patents

192.0245 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.031776 137.7
[M+Na]+ 215.013718 148.1
[M-H]- 191.017224 142.1
[M+NH4]+ 210.058323 160.4
[M+K]+ 230.987658 144.4
[M+H-H2O]+ 175.021760 133.2
[M+HCOO]- 237.022701 157.2
[M+CH3COO]- 251.038351 177.8
[M+Na-2H]- 212.999166 141.8
[M]+ 192.02395142 141.7
[M]- 192.02504858 141.7
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