CID 28396

17199-24-5

Structural Information

Molecular Formula

C₁₄H₂₁ClO

SMILES

CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)Cl

InChI

InChI=1S/C14H21ClO/c1-13(2,3)9-14(4,5)10-6-7-12(16)11(15)8-10/h6-8,16H,9H2,1-5H3

InChIKey

CLYCAZNGUGDEBH-UHFFFAOYSA-N

Compound name

2-chloro-4-(2,4,4-trimethylpentan-2-yl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 240.1281 Da
Monoisotopic Mass: 5.6
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]+	241.13538	155.1
[M+Na]+	263.11732	163.7
[M-H]-	239.12082	157.8
[M+NH4]+	258.16192	174.0
[M+K]+	279.09126	159.1
[M+H-H2O]+	223.12536	151.4
[M+HCOO]-	285.12630	169.1
[M+CH3COO]-	299.14195	192.1
[M+Na-2H]-	261.10277	160.0
[M]+	240.12755	158.2
[M]-	240.12865	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe