CID 42069
1,3,6-cycloheptatriene-1-sulfonic acid, 4-hydroxy-5-oxo-, monoammonium salt
Structural Information
- Molecular Formula
- C7H6O5S
- SMILES
- C1=CC(=O)C(=CC=C1S(=O)(=O)O)O
- InChI
- InChI=1S/C7H6O5S/c8-6-3-1-5(13(10,11)12)2-4-7(6)9/h1-4H,(H,8,9)(H,10,11,12)
- InChIKey
- NTQQJXFTWSMOEC-UHFFFAOYSA-N
- Compound name
- 4-hydroxy-5-oxocyclohepta-1,3,6-triene-1-sulfonic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 203.00087 | 134.6 |
[M+Na]+ | 224.98281 | 141.4 |
[M-H]- | 200.98631 | 137.6 |
[M+NH4]+ | 220.02741 | 151.4 |
[M+K]+ | 240.95675 | 144.4 |
[M+H-H2O]+ | 184.99085 | 130.5 |
[M+HCOO]- | 246.99179 | 150.7 |
[M+CH3COO]- | 261.00744 | 176.7 |
[M+Na-2H]- | 222.96826 | 138.6 |
[M]+ | 201.99304 | 133.8 |
[M]- | 201.99414 | 133.8 |
Literature stripe
No literature data available for this compound.