CID 129027150
Ddo-3055
Structural Information
- Molecular Formula
- C17H13ClN2O5
- SMILES
- C1=CC(=CC=C1OCC#CC2=CC(=C(N=C2)C(=O)NCC(=O)O)O)Cl
- InChI
- InChI=1S/C17H13ClN2O5/c18-12-3-5-13(6-4-12)25-7-1-2-11-8-14(21)16(19-9-11)17(24)20-10-15(22)23/h3-6,8-9,21H,7,10H2,(H,20,24)(H,22,23)
- InChIKey
- AIKDJELJHUPYNG-UHFFFAOYSA-N
- Compound name
- 2-[[5-[3-(4-chlorophenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 361.05858 | 182.0 |
[M+Na]+ | 383.04052 | 191.2 |
[M-H]- | 359.04402 | 182.6 |
[M+NH4]+ | 378.08512 | 190.8 |
[M+K]+ | 399.01446 | 184.4 |
[M+H-H2O]+ | 343.04856 | 168.4 |
[M+HCOO]- | 405.04950 | 191.8 |
[M+CH3COO]- | 419.06515 | 213.5 |
[M+Na-2H]- | 381.02597 | 182.0 |
[M]+ | 360.05075 | 179.0 |
[M]- | 360.05185 | 179.0 |