CID 6480947
Chembl187999
Structural Information
- Molecular Formula
- C13H12F2O5
- SMILES
- C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)C2=CC(=CC(=C2)F)F)O)O
- InChI
- InChI=1S/C13H12F2O5/c14-7-1-6(2-8(15)3-7)9-4-13(20,12(18)19)5-10(16)11(9)17/h1-4,10-11,16-17,20H,5H2,(H,18,19)/t10-,11-,13+/m1/s1
- InChIKey
- HUDLVPWXKFMNTQ-WZRBSPASSA-N
- Compound name
- (1R,4R,5R)-3-(3,5-difluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 287.07256 | 158.6 |
[M+Na]+ | 309.05450 | 167.2 |
[M-H]- | 285.05800 | 158.3 |
[M+NH4]+ | 304.09910 | 173.8 |
[M+K]+ | 325.02844 | 163.1 |
[M+H-H2O]+ | 269.06254 | 151.8 |
[M+HCOO]- | 331.06348 | 172.3 |
[M+CH3COO]- | 345.07913 | 191.9 |
[M+Na-2H]- | 307.03995 | 159.0 |
[M]+ | 286.06473 | 153.3 |
[M]- | 286.06583 | 153.3 |
Literature stripe
Patent stripe
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