CID 16476

Pentadecylbenzene

Structural Information

Molecular Formula

C₂₁H₃₆

SMILES

CCCCCCCCCCCCCCCC1=CC=CC=C1

InChI

InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3

InChIKey

JIRNEODMTPGRGV-UHFFFAOYSA-N

Compound name

pentadecylbenzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 2085
Patents: 288.2817 Da
Monoisotopic Mass: 10.4
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]+	289.288976	178.9
[M+Na]+	311.270918	181.2
[M-H]-	287.274424	180.1
[M+NH4]+	306.315523	194.6
[M+K]+	327.244858	176.2
[M+H-H2O]+	271.278960	171.0
[M+HCOO]-	333.279901	199.4
[M+CH3COO]-	347.295551	207.8
[M+Na-2H]-	309.256366	180.5
[M]+	288.28115142	183.2
[M]-	288.28224858	183.2

Literature stripe

literature stripe

Patent stripe

patents stripe