CID 4676724
Tricyclo(9.2.2.1(4,8))hexadeca-hexaene-12-carboxylic acid me ester
Structural Information
- Molecular Formula
- C18H18O2
- SMILES
- COC(=O)C1=C2CCC3=CC=CC(=C3)CCC(=C1)C=C2
- InChI
- InChI=1S/C18H18O2/c1-20-18(19)17-12-15-6-5-13-3-2-4-14(11-13)7-9-16(17)10-8-15/h2-4,8,10-12H,5-7,9H2,1H3
- InChIKey
- WIRQXVCXCDMSDY-UHFFFAOYSA-N
- Compound name
- methyl tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene-12-carboxylate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 267.13796 | 168.7 |
[M+Na]+ | 289.11990 | 171.6 |
[M-H]- | 265.12340 | 157.7 |
[M+NH4]+ | 284.16450 | 186.1 |
[M+K]+ | 305.09384 | 170.6 |
[M+H-H2O]+ | 249.12794 | 168.6 |
[M+HCOO]- | 311.12888 | 177.0 |
[M+CH3COO]- | 325.14453 | 175.1 |
[M+Na-2H]- | 287.10535 | 178.2 |
[M]+ | 266.13013 | 170.6 |
[M]- | 266.13123 | 170.6 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.