CID 109064

61204-03-3

Structural Information

Molecular Formula

C₂₀H₂₉N

SMILES

CCCCCCCC1CCC(CC1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C20H29N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h10-11,14-15,17,19H,2-9,12-13H2,1H3

InChIKey

NSGMZTNTQKRAFA-UHFFFAOYSA-N

Compound name

4-(4-heptylcyclohexyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1349
Patents: 283.23 Da
Monoisotopic Mass: 7.7
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]+	284.23728	170.0
[M+Na]+	306.21922	176.1
[M-H]-	282.22272	174.1
[M+NH4]+	301.26382	184.2
[M+K]+	322.19316	169.0
[M+H-H2O]+	266.22726	156.0
[M+HCOO]-	328.22820	185.1
[M+CH3COO]-	342.24385	214.3
[M+Na-2H]-	304.20467	170.6
[M]+	283.22945	162.9
[M]-	283.23055	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe