CID 104291

52709-86-1

Structural Information

Molecular Formula

C₁₆H₁₅NO

SMILES

CCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C16H15NO/c1-2-11-18-16-9-7-15(8-10-16)14-5-3-13(12-17)4-6-14/h3-10H,2,11H2,1H3

InChIKey

RZCQJZFWJZHMPK-UHFFFAOYSA-N

Compound name

4-(4-propoxyphenyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 286
Patents: 237.11537 Da
Monoisotopic Mass: 4.1
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]+	238.12265	156.6
[M+Na]+	260.10459	166.8
[M-H]-	236.10809	162.0
[M+NH4]+	255.14919	172.5
[M+K]+	276.07853	160.9
[M+H-H2O]+	220.11263	142.9
[M+HCOO]-	282.11357	176.8
[M+CH3COO]-	296.12922	204.5
[M+Na-2H]-	258.09004	161.4
[M]+	237.11482	153.1
[M]-	237.11592	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe