CID 37791
3-phenyl-1-adamantanecarboxylic acid
Structural Information
- Molecular Formula
- C17H20O2
- SMILES
- C1C2CC3(CC1CC(C2)(C3)C(=O)O)C4=CC=CC=C4
- InChI
- InChI=1S/C17H20O2/c18-15(19)17-9-12-6-13(10-17)8-16(7-12,11-17)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,18,19)
- InChIKey
- APWLCUAAISKVPI-UHFFFAOYSA-N
- Compound name
- 3-phenyladamantane-1-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 257.15361 | 160.8 |
[M+Na]+ | 279.13555 | 163.1 |
[M-H]- | 255.13905 | 158.0 |
[M+NH4]+ | 274.18015 | 185.2 |
[M+K]+ | 295.10949 | 158.3 |
[M+H-H2O]+ | 239.14359 | 152.4 |
[M+HCOO]- | 301.14453 | 165.9 |
[M+CH3COO]- | 315.16018 | 168.6 |
[M+Na-2H]- | 277.12100 | 171.0 |
[M]+ | 256.14578 | 159.4 |
[M]- | 256.14688 | 159.4 |