CID 136552
1,3,5-trimethyladamantane
Structural Information
- Molecular Formula
- C13H22
- SMILES
- CC12CC3CC(C1)(CC(C3)(C2)C)C
- InChI
- InChI=1S/C13H22/c1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11/h10H,4-9H2,1-3H3
- InChIKey
- WCACLGXPFTYVEL-UHFFFAOYSA-N
- Compound name
- 1,3,5-trimethyladamantane
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 179.17943 | 147.6 |
[M+Na]+ | 201.16137 | 152.1 |
[M-H]- | 177.16487 | 143.8 |
[M+NH4]+ | 196.20597 | 178.4 |
[M+K]+ | 217.13531 | 148.1 |
[M+H-H2O]+ | 161.16941 | 140.6 |
[M+HCOO]- | 223.17035 | 154.5 |
[M+CH3COO]- | 237.18600 | 157.3 |
[M+Na-2H]- | 199.14682 | 159.2 |
[M]+ | 178.17160 | 147.7 |
[M]- | 178.17270 | 147.7 |