CID 125462113

2-{bicyclo[1.1.1]pentan-1-yl}ethan-1-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

C1C2CC1(C2)CCO

InChI

InChI=1S/C7H12O/c8-2-1-7-3-6(4-7)5-7/h6,8H,1-5H2

InChIKey

ZNLOGNYOSMKLMU-UHFFFAOYSA-N

Compound name

2-(1-bicyclo[1.1.1]pentanyl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 112.08881 Da
Monoisotopic Mass: 1.4
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]+	113.09609	135.4
[M+Na]+	135.07803	139.5
[M-H]-	111.08153	137.9
[M+NH4]+	130.12263	142.0
[M+K]+	151.05197	145.2
[M+H-H2O]+	95.086070	122.7
[M+HCOO]-	157.08701	148.6
[M+CH3COO]-	171.10266	199.3
[M+Na-2H]-	133.06348	143.0
[M]+	112.08826	159.5
[M]-	112.08936	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe