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
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 |