CID 6443803

1-(azocan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Structural Information

Molecular Formula
C19H27NO4
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCCCCCC2
InChI
InChI=1S/C19H27NO4/c1-22-16-13-15(14-17(23-2)19(16)24-3)9-10-18(21)20-11-7-5-4-6-8-12-20/h9-10,13-14H,4-8,11-12H2,1-3H3/b10-9+
InChIKey
MDGVCMGGLSOVIQ-MDZDMXLPSA-N
Compound name
(E)-1-(azocan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

333.194 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.20128 169.2
[M+Na]+ 356.18322 172.9
[M-H]- 332.18672 171.3
[M+NH4]+ 351.22782 174.9
[M+K]+ 372.15716 172.6
[M+H-H2O]+ 316.19126 164.2
[M+HCOO]- 378.19220 176.7
[M+CH3COO]- 392.20785 233.7
[M+Na-2H]- 354.16867 166.7
[M]+ 333.19345 169.3
[M]- 333.19455 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.