CID 5388550

Nsc636931

Structural Information

Molecular Formula

C₁₆H₁₁NO

SMILES

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

InChI

InChI=1S/C16H11NO/c17-12-14-6-4-5-13(11-14)9-10-16(18)15-7-2-1-3-8-15/h1-11H/b10-9+

InChIKey

LKMOKFNKFOVCBE-MDZDMXLPSA-N

Compound name

3-[(E)-3-oxo-3-phenylprop-1-enyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 233.08406 Da
Monoisotopic Mass: 2.8
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]+	234.09134	158.7
[M+Na]+	256.07328	168.4
[M-H]-	232.07678	163.9
[M+NH4]+	251.11788	174.3
[M+K]+	272.04722	161.6
[M+H-H2O]+	216.08132	144.9
[M+HCOO]-	278.08226	178.3
[M+CH3COO]-	292.09791	202.1
[M+Na-2H]-	254.05873	162.7
[M]+	233.08351	152.9
[M]-	233.08461	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe