CID 5280421
(3z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate(2-)
Structural Information
- Molecular Formula
- C11H8O5
- SMILES
- C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)C(=O)O
- InChI
- InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5+
- InChIKey
- APKXMKWCGDBYNV-AATRIKPKSA-N
- Compound name
- 2-[(E)-3-carboxy-3-oxoprop-1-enyl]benzoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 221.04445 | 143.9 |
[M+Na]+ | 243.02639 | 150.6 |
[M-H]- | 219.02989 | 144.9 |
[M+NH4]+ | 238.07099 | 160.4 |
[M+K]+ | 259.00033 | 148.3 |
[M+H-H2O]+ | 203.03443 | 138.3 |
[M+HCOO]- | 265.03537 | 163.7 |
[M+CH3COO]- | 279.05102 | 182.3 |
[M+Na-2H]- | 241.01184 | 145.8 |
[M]+ | 220.03662 | 143.6 |
[M]- | 220.03772 | 143.6 |