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]+ 354.133576 182.5
[M+Na]+ 376.115518 192.1
[M-H]- 352.119024 187.9
[M+NH4]+ 371.160123 194.0
[M+K]+ 392.089458 187.7
[M+H-H2O]+ 336.123560 167.6
[M+HCOO]- 398.124501 201.5
[M+CH3COO]- 412.140151 223.5
[M+Na-2H]- 374.100966 183.1
[M]+ 353.12575142 184.0
[M]- 353.12684858 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.