CID 104292

4'-butoxy-[1,1'-biphenyl]-4-carbonitrile

Structural Information

Molecular Formula

C₁₇H₁₇NO

SMILES

CCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C17H17NO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h4-11H,2-3,12H2,1H3

InChIKey

KPQVQWUNELODQE-UHFFFAOYSA-N

Compound name

4-(4-butoxyphenyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 98
Patents: 251.13101 Da
Monoisotopic Mass: 4.5
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]+	252.13829	160.6
[M+Na]+	274.12023	170.4
[M-H]-	250.12373	165.9
[M+NH4]+	269.16483	176.0
[M+K]+	290.09417	164.2
[M+H-H2O]+	234.12827	146.7
[M+HCOO]-	296.12921	180.5
[M+CH3COO]-	310.14486	207.1
[M+Na-2H]-	272.10568	164.9
[M]+	251.13046	157.4
[M]-	251.13156	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe