CID 75058

2138-49-0

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

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

InChI

InChI=1S/C12H18O2/c1-7(2)9-5-10(8(3)4)12(14)11(13)6-9/h5-8,13-14H,1-4H3

InChIKey

VMYLKGAEBQHVPE-UHFFFAOYSA-N

Compound name

3,5-di(propan-2-yl)benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 146
Patents: 194.13068 Da
Monoisotopic Mass: 3.5
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]+	195.13796	143.6
[M+Na]+	217.11990	151.2
[M-H]-	193.12340	145.2
[M+NH4]+	212.16450	162.5
[M+K]+	233.09384	148.9
[M+H-H2O]+	177.12794	138.8
[M+HCOO]-	239.12888	162.7
[M+CH3COO]-	253.14453	184.5
[M+Na-2H]-	215.10535	144.7
[M]+	194.13013	143.7
[M]-	194.13123	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe