CID 5388633

Nsc637345

Structural Information

Molecular Formula

C₁₇H₁₃NO

SMILES

CC1=CC=C(C=C1)/C=C(\C#N)/C(=O)C2=CC=CC=C2

InChI

InChI=1S/C17H13NO/c1-13-7-9-14(10-8-13)11-16(12-18)17(19)15-5-3-2-4-6-15/h2-11H,1H3/b16-11+

InChIKey

CLBTVLCRSHJGOF-LFIBNONCSA-N

Compound name

(E)-2-benzoyl-3-(4-methylphenyl)prop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.09972 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	248.10700	163.8
[M+Na]+	270.08894	172.8
[M-H]-	246.09244	168.8
[M+NH4]+	265.13354	178.7
[M+K]+	286.06288	166.2
[M+H-H2O]+	230.09698	149.8
[M+HCOO]-	292.09792	182.0
[M+CH3COO]-	306.11357	205.6
[M+Na-2H]-	268.07439	166.1
[M]+	247.09917	157.7
[M]-	247.10027	157.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.