CID 595160

Ibuprofen alcohol

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

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

InChI

InChI=1S/C13H20O/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11,14H,8-9H2,1-3H3

InChIKey

IZXWIWYERZDWOA-UHFFFAOYSA-N

Compound name

2-[4-(2-methylpropyl)phenyl]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 200
Patents: 192.15141 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]+	193.15869	146.2
[M+Na]+	215.14063	151.9
[M-H]-	191.14413	148.2
[M+NH4]+	210.18523	165.3
[M+K]+	231.11457	149.6
[M+H-H2O]+	175.14867	140.5
[M+HCOO]-	237.14961	166.1
[M+CH3COO]-	251.16526	185.7
[M+Na-2H]-	213.12608	148.6
[M]+	192.15086	146.2
[M]-	192.15196	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe