CID 448993
2-anhydro-3-fluoro-quinic acid
Structural Information
- Molecular Formula
- C7H9FO5
- SMILES
- C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)F)O)O
- InChI
- InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1
- InChIKey
- DGZQZSSRYAJDAX-XAHCXIQSSA-N
- Compound name
- (1R,4S,5R)-3-fluoro-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]+ | 193.05068 | 135.3 |
[M+Na]+ | 215.03262 | 143.3 |
[M-H]- | 191.03612 | 132.9 |
[M+NH4]+ | 210.07722 | 154.3 |
[M+K]+ | 231.00656 | 141.2 |
[M+H-H2O]+ | 175.04066 | 131.2 |
[M+HCOO]- | 237.04160 | 150.7 |
[M+CH3COO]- | 251.05725 | 172.5 |
[M+Na-2H]- | 213.01807 | 138.2 |
[M]+ | 192.04285 | 130.5 |
[M]- | 192.04395 | 130.5 |
Literature stripe
Patent stripe
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