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]+ 324.12303 177.9
[M+Na]+ 346.10497 187.1
[M-H]- 322.10847 183.2
[M+NH4]+ 341.14957 190.3
[M+K]+ 362.07891 182.5
[M+H-H2O]+ 306.11301 163.3
[M+HCOO]- 368.11395 196.1
[M+CH3COO]- 382.12960 218.6
[M+Na-2H]- 344.09042 178.2
[M]+ 323.11520 176.9
[M]- 323.11630 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.