CID 5345651

Nsc643181

Structural Information

Molecular Formula
C19H17NO4
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C(\C#N)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C19H17NO4/c1-22-16-10-13(11-17(23-2)19(16)24-3)9-15(12-20)18(21)14-7-5-4-6-8-14/h4-11H,1-3H3/b15-9+
InChIKey
UOUFHXICGIKHAK-OQLLNIDSSA-N
Compound name
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.11575 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.123026 177.9
[M+Na]+ 346.104968 187.1
[M-H]- 322.108474 183.2
[M+NH4]+ 341.149573 190.3
[M+K]+ 362.078908 182.5
[M+H-H2O]+ 306.113010 163.3
[M+HCOO]- 368.113951 196.1
[M+CH3COO]- 382.129601 218.6
[M+Na-2H]- 344.090416 178.2
[M]+ 323.11520142 176.9
[M]- 323.11629858 176.9
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

No patent data available for this compound.