CID 175948

103694-68-4

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CC1=CC(=CC=C1)CC(C)(C)CO

InChI

InChI=1S/C12H18O/c1-10-5-4-6-11(7-10)8-12(2,3)9-13/h4-7,13H,8-9H2,1-3H3

InChIKey

FYMOBFDUZIDKMI-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3-(3-methylphenyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 3100
Patents: 178.13577 Da
Monoisotopic Mass: 3.1
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]+	179.14305	140.9
[M+Na]+	201.12499	148.1
[M-H]-	177.12849	143.3
[M+NH4]+	196.16959	160.9
[M+K]+	217.09893	145.5
[M+H-H2O]+	161.13303	136.0
[M+HCOO]-	223.13397	161.7
[M+CH3COO]-	237.14962	181.3
[M+Na-2H]-	199.11044	147.1
[M]+	178.13522	141.4
[M]-	178.13632	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe