CID 85846

15449-66-8

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

C1CC2CC1CC2(CO)CO

InChI

InChI=1S/C9H16O2/c10-5-9(6-11)4-7-1-2-8(9)3-7/h7-8,10-11H,1-6H2

InChIKey

RGXKKPWZFFCHNE-UHFFFAOYSA-N

Compound name

[2-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 754
Patents: 156.11504 Da
Monoisotopic Mass: 1.0
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]+	157.122316	136.8
[M+Na]+	179.104258	143.7
[M-H]-	155.107764	136.9
[M+NH4]+	174.148863	163.5
[M+K]+	195.078198	141.0
[M+H-H2O]+	139.112300	133.8
[M+HCOO]-	201.113241	155.4
[M+CH3COO]-	215.128891	171.1
[M+Na-2H]-	177.089706	140.8
[M]+	156.11449142	134.4
[M]-	156.11558858	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe