CID 17783

Pentamethylphenol

Structural Information

Molecular Formula

C₁₁H₁₆O

SMILES

CC1=C(C(=C(C(=C1C)C)O)C)C

InChI

InChI=1S/C11H16O/c1-6-7(2)9(4)11(12)10(5)8(6)3/h12H,1-5H3

InChIKey

WALBTDFSFTVXII-UHFFFAOYSA-N

Compound name

2,3,4,5,6-pentamethylphenol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 932
Patents: 164.12012 Da
Monoisotopic Mass: 3.4
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]+	165.12740	132.7
[M+Na]+	187.10934	143.7
[M-H]-	163.11284	136.6
[M+NH4]+	182.15394	154.5
[M+K]+	203.08328	141.2
[M+H-H2O]+	147.11738	128.5
[M+HCOO]-	209.11832	155.4
[M+CH3COO]-	223.13397	182.6
[M+Na-2H]-	185.09479	136.3
[M]+	164.11957	135.0
[M]-	164.12067	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe