CID 109652

3,4-diisopropylphenol

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

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

InChI

InChI=1S/C12H18O/c1-8(2)11-6-5-10(13)7-12(11)9(3)4/h5-9,13H,1-4H3

InChIKey

VTJCIWXYZXSECW-UHFFFAOYSA-N

Compound name

3,4-di(propan-2-yl)phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 102
Patents: 178.13577 Da
Monoisotopic Mass: 3.8
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]+	179.143046	140.3
[M+Na]+	201.124988	147.5
[M-H]-	177.128494	143.0
[M+NH4]+	196.169593	160.4
[M+K]+	217.098928	145.5
[M+H-H2O]+	161.133030	135.2
[M+HCOO]-	223.133971	160.7
[M+CH3COO]-	237.149621	183.8
[M+Na-2H]-	199.110436	142.7
[M]+	178.13522142	140.4
[M]-	178.13631858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe