CID 70799

Benzo[b]thiophene-3-acetic acid

Structural Information

Molecular Formula
C10H8O2S
SMILES
C1=CC=C2C(=C1)C(=CS2)CC(=O)O
InChI
InChI=1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)
InChIKey
VFZQJKXVHYZXMM-UHFFFAOYSA-N
Compound name
2-(1-benzothiophen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

443
Patents

192.0245 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.03178 137.7
[M+Na]+ 215.01372 148.1
[M-H]- 191.01722 142.1
[M+NH4]+ 210.05832 160.4
[M+K]+ 230.98766 144.4
[M+H-H2O]+ 175.02176 133.2
[M+HCOO]- 237.02270 157.2
[M+CH3COO]- 251.03835 177.8
[M+Na-2H]- 212.99917 141.8
[M]+ 192.02395 141.7
[M]- 192.02505 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

literature stripe

Patent stripe

patents stripe