CID 6482044
Chembl194923
Structural Information
- Molecular Formula
- C21H20ClNO3
- SMILES
- COC1=C(C=C(C=C1)Cl)/C(=C/CCCC(=O)OC)/C2=CC=CC(=C2)C#N
- InChI
- InChI=1S/C21H20ClNO3/c1-25-20-11-10-17(22)13-19(20)18(8-3-4-9-21(24)26-2)16-7-5-6-15(12-16)14-23/h5-8,10-13H,3-4,9H2,1-2H3/b18-8+
- InChIKey
- FGROHMXANALKHR-QGMBQPNBSA-N
- Compound name
- methyl (E)-6-(5-chloro-2-methoxyphenyl)-6-(3-cyanophenyl)hex-5-enoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 370.12044 | 189.1 |
[M+Na]+ | 392.10238 | 198.9 |
[M-H]- | 368.10588 | 194.2 |
[M+NH4]+ | 387.14698 | 201.0 |
[M+K]+ | 408.07632 | 191.3 |
[M+H-H2O]+ | 352.11042 | 175.3 |
[M+HCOO]- | 414.11136 | 202.7 |
[M+CH3COO]- | 428.12701 | 224.6 |
[M+Na-2H]- | 390.08783 | 188.2 |
[M]+ | 369.11261 | 189.6 |
[M]- | 369.11371 | 189.6 |