CID 22827811
Schembl11047571
Structural Information
- Molecular Formula
- C12H13ClO7
- SMILES
- C1=CC(=CC=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)Cl
- InChI
- InChI=1S/C12H13ClO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1
- InChIKey
- PFUGOKWIRNXFOW-SDQGTYQYSA-N
- Compound name
- (2S,3S,4S,5R)-6-(4-chlorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 305.04225 | 160.1 |
[M+Na]+ | 327.02419 | 167.4 |
[M-H]- | 303.02769 | 162.8 |
[M+NH4]+ | 322.06879 | 172.1 |
[M+K]+ | 342.99813 | 165.0 |
[M+H-H2O]+ | 287.03223 | 155.1 |
[M+HCOO]- | 349.03317 | 170.0 |
[M+CH3COO]- | 363.04882 | 193.2 |
[M+Na-2H]- | 325.00964 | 160.9 |
[M]+ | 304.03442 | 160.8 |
[M]- | 304.03552 | 160.8 |