CID 20705512

{bicyclo[4.1.0]heptan-3-yl}methanol

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

C1CC2CC2CC1CO

InChI

InChI=1S/C8H14O/c9-5-6-1-2-7-4-8(7)3-6/h6-9H,1-5H2

InChIKey

BVPIKJOUCKPVHU-UHFFFAOYSA-N

Compound name

3-bicyclo[4.1.0]heptanylmethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 126.10446 Da
Monoisotopic Mass: 1.7
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]+	127.11174	126.1
[M+Na]+	149.09368	134.5
[M-H]-	125.09718	129.9
[M+NH4]+	144.13828	144.0
[M+K]+	165.06762	131.9
[M+H-H2O]+	109.10172	120.9
[M+HCOO]-	171.10266	145.4
[M+CH3COO]-	185.11831	173.8
[M+Na-2H]-	147.07913	132.9
[M]+	126.10391	125.3
[M]-	126.10501	125.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe