CID 22833469

Dtxsid70880593

Structural Information

Molecular Formula

C₁₆H₂₆O

SMILES

CCC(C)C(C)C(C)CCC1=CC=C(C=C1)O

InChI

InChI=1S/C16H26O/c1-5-12(2)14(4)13(3)6-7-15-8-10-16(17)11-9-15/h8-14,17H,5-7H2,1-4H3

InChIKey

AOOKHLGAVNECET-UHFFFAOYSA-N

Compound name

4-(3,4,5-trimethylheptyl)phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 234.19836 Da
Monoisotopic Mass: 5.8
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]+	235.20564	160.1
[M+Na]+	257.18758	164.3
[M-H]-	233.19108	161.6
[M+NH4]+	252.23218	177.5
[M+K]+	273.16152	161.8
[M+H-H2O]+	217.19562	154.0
[M+HCOO]-	279.19656	178.1
[M+CH3COO]-	293.21221	195.6
[M+Na-2H]-	255.17303	159.6
[M]+	234.19781	160.6
[M]-	234.19891	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe