CID 10399

Cycloheptanol

Structural Information

Molecular Formula

C₇H₁₄O

SMILES

C1CCCC(CC1)O

InChI

InChI=1S/C7H14O/c8-7-5-3-1-2-4-6-7/h7-8H,1-6H2

InChIKey

QCRFMSUKWRQZEM-UHFFFAOYSA-N

Compound name

cycloheptanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 15950
Patents: 114.10446 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]+	115.111736	119.2
[M+Na]+	137.093678	121.8
[M-H]-	113.097184	121.7
[M+NH4]+	132.138283	139.3
[M+K]+	153.067618	125.0
[M+H-H2O]+	97.101720	115.1
[M+HCOO]-	159.102661	138.0
[M+CH3COO]-	173.118311	168.5
[M+Na-2H]-	135.079126	124.8
[M]+	114.10391142	110.7
[M]-	114.10500858	110.7

Literature stripe

literature stripe

Patent stripe

patents stripe