CID 46324

M-cresol, 6-octyl-

Structural Information

Molecular Formula

C₁₅H₂₄O

SMILES

CCCCCCCCC1=C(C=C(C=C1)C)O

InChI

InChI=1S/C15H24O/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-15(14)16/h10-12,16H,3-9H2,1-2H3

InChIKey

RFEBNZPANOXJQC-UHFFFAOYSA-N

Compound name

5-methyl-2-octylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 220.18271 Da
Monoisotopic Mass: 6.0
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]+	221.18999	154.3
[M+Na]+	243.17193	160.6
[M-H]-	219.17543	156.1
[M+NH4]+	238.21653	172.7
[M+K]+	259.14587	156.9
[M+H-H2O]+	203.17997	148.3
[M+HCOO]-	265.18091	175.6
[M+CH3COO]-	279.19656	191.1
[M+Na-2H]-	241.15738	157.4
[M]+	220.18216	156.8
[M]-	220.18326	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe