CID 5467696

Nsc657879

Structural Information

Molecular Formula
C20H19NO5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)/C=C/C2=CC=C(C=C2)OCC#N
InChI
InChI=1S/C20H19NO5/c1-23-18-12-15(13-19(24-2)20(18)25-3)17(22)9-6-14-4-7-16(8-5-14)26-11-10-21/h4-9,12-13H,11H2,1-3H3/b9-6+
InChIKey
QJDQGDGYXMOBSA-RMKNXTFCSA-N
Compound name
2-[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1263 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13358 182.5
[M+Na]+ 376.11552 192.1
[M-H]- 352.11902 187.9
[M+NH4]+ 371.16012 194.0
[M+K]+ 392.08946 187.7
[M+H-H2O]+ 336.12356 167.6
[M+HCOO]- 398.12450 201.5
[M+CH3COO]- 412.14015 223.5
[M+Na-2H]- 374.10097 183.1
[M]+ 353.12575 184.0
[M]- 353.12685 184.0
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.