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

compound 2d structure
1
Annotation Hits

2
References

1
Patents

369.11316 Da
Monoisotopic Mass

5.2
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe