CID 114493

13305-29-8

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CC(C1CC2CCC1C2)O

InChI

InChI=1S/C9H16O/c1-6(10)9-5-7-2-3-8(9)4-7/h6-10H,2-5H2,1H3

InChIKey

BTAZDKRYLLXTRA-UHFFFAOYSA-N

Compound name

1-(2-bicyclo[2.2.1]heptanyl)ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 40
Patents: 140.12012 Da
Monoisotopic Mass: 2.3
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]+	141.127396	134.5
[M+Na]+	163.109338	140.6
[M-H]-	139.112844	135.8
[M+NH4]+	158.153943	160.6
[M+K]+	179.083278	138.9
[M+H-H2O]+	123.117380	130.8
[M+HCOO]-	185.118321	153.4
[M+CH3COO]-	199.133971	173.0
[M+Na-2H]-	161.094786	136.4
[M]+	140.11957142	131.5
[M]-	140.12066858	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe