CID 74282
Heptanophenone
Structural Information
- Molecular Formula
- C13H18O
- SMILES
- CCCCCCC(=O)C1=CC=CC=C1
- InChI
- InChI=1S/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
- InChIKey
- UXMQORVHJMUQFD-UHFFFAOYSA-N
- Compound name
- 1-phenylheptan-1-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 191.14305 | 144.7 |
[M+Na]+ | 213.12499 | 150.5 |
[M-H]- | 189.12849 | 147.7 |
[M+NH4]+ | 208.16959 | 164.3 |
[M+K]+ | 229.09893 | 148.0 |
[M+H-H2O]+ | 173.13303 | 138.5 |
[M+HCOO]- | 235.13397 | 167.4 |
[M+CH3COO]- | 249.14962 | 185.5 |
[M+Na-2H]- | 211.11044 | 149.6 |
[M]+ | 190.13522 | 146.2 |
[M]- | 190.13632 | 146.2 |