CID 3017550

3,3,4-trimethylindan-5-ol

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CC1=C(C=CC2=C1C(CC2)(C)C)O

InChI

InChI=1S/C12H16O/c1-8-10(13)5-4-9-6-7-12(2,3)11(8)9/h4-5,13H,6-7H2,1-3H3

InChIKey

JZJZRJRTZPKWJD-UHFFFAOYSA-N

Compound name

3,3,4-trimethyl-1,2-dihydroinden-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 176.12012 Da
Monoisotopic Mass: 3.6
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]+	177.127396	137.6
[M+Na]+	199.109338	147.5
[M-H]-	175.112844	141.7
[M+NH4]+	194.153943	162.9
[M+K]+	215.083278	144.1
[M+H-H2O]+	159.117380	133.7
[M+HCOO]-	221.118321	159.2
[M+CH3COO]-	235.133971	180.5
[M+Na-2H]-	197.094786	142.7
[M]+	176.11957142	137.7
[M]-	176.12066858	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe