CID 93891

58743-76-3

Structural Information

Molecular Formula

C₁₆H₁₅N

SMILES

CCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C16H15N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h4-11H,2-3H2,1H3

InChIKey

XFMPTZWVMVMELB-UHFFFAOYSA-N

Compound name

4-(4-propylphenyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 429
Patents: 221.12045 Da
Monoisotopic Mass: 4.6
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]+	222.127726	153.8
[M+Na]+	244.109668	164.1
[M-H]-	220.113174	159.3
[M+NH4]+	239.154273	170.4
[M+K]+	260.083608	157.6
[M+H-H2O]+	204.117710	140.3
[M+HCOO]-	266.118651	173.8
[M+CH3COO]-	280.134301	202.7
[M+Na-2H]-	242.095116	158.7
[M]+	221.11990142	149.1
[M]-	221.12099858	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe