CID 13612271

2-phenylcycloheptan-1-ol

Structural Information

Molecular Formula
C13H18O
SMILES
C1CCC(C(CC1)O)C2=CC=CC=C2
InChI
InChI=1S/C13H18O/c14-13-10-6-2-5-9-12(13)11-7-3-1-4-8-11/h1,3-4,7-8,12-14H,2,5-6,9-10H2
InChIKey
XFHCHXDYAKNGPJ-UHFFFAOYSA-N
Compound name
2-phenylcycloheptan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

190.13577 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 140.5
[M+Na]+ 213.124988 143.2
[M-H]- 189.128494 145.9
[M+NH4]+ 208.169593 157.7
[M+K]+ 229.098928 144.4
[M+H-H2O]+ 173.133030 135.3
[M+HCOO]- 235.133971 159.0
[M+CH3COO]- 249.149621 151.6
[M+Na-2H]- 211.110436 144.6
[M]+ 190.13522142 132.0
[M]- 190.13631858 132.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe