CID 5276995
Chembl558481
Structural Information
- Molecular Formula
- C19H13Cl2NO5
- SMILES
- C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CC(=O)O
- InChI
- InChI=1S/C19H13Cl2NO5/c20-14-3-1-2-11(17(14)21)6-10-4-5-15-12(7-10)18(25)13(19(26)27)8-22(15)9-16(23)24/h1-5,7-8H,6,9H2,(H,23,24)(H,26,27)
- InChIKey
- CGRYPFQLSPYBQD-UHFFFAOYSA-N
- Compound name
- 1-(carboxymethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 406.02438 | 183.1 |
[M+Na]+ | 428.00632 | 194.0 |
[M-H]- | 404.00982 | 187.2 |
[M+NH4]+ | 423.05092 | 194.0 |
[M+K]+ | 443.98026 | 187.2 |
[M+H-H2O]+ | 388.01436 | 176.6 |
[M+HCOO]- | 450.01530 | 191.2 |
[M+CH3COO]- | 464.03095 | 217.8 |
[M+Na-2H]- | 425.99177 | 183.8 |
[M]+ | 405.01655 | 189.7 |
[M]- | 405.01765 | 189.7 |