CID 16385

1-phenylcycloheptanol

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

C1CCCC(CC1)(C2=CC=CC=C2)O

InChI

InChI=1S/C13H18O/c14-13(10-6-1-2-7-11-13)12-8-4-3-5-9-12/h3-5,8-9,14H,1-2,6-7,10-11H2

InChIKey

SVBIRSGHXXHJBT-UHFFFAOYSA-N

Compound name

1-phenylcycloheptan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 190.13577 Da
Monoisotopic Mass: 3.2
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]+	191.143046	142.3
[M+Na]+	213.124988	145.1
[M-H]-	189.128494	147.7
[M+NH4]+	208.169593	161.2
[M+K]+	229.098928	145.9
[M+H-H2O]+	173.133030	137.1
[M+HCOO]-	235.133971	160.8
[M+CH3COO]-	249.149621	153.4
[M+Na-2H]-	211.110436	147.8
[M]+	190.13522142	133.7
[M]-	190.13631858	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe