CID 4122516

1-(meta-tolyl)-cycloheptanol

Structural Information

Molecular Formula
C14H20O
SMILES
CC1=CC(=CC=C1)C2(CCCCCC2)O
InChI
InChI=1S/C14H20O/c1-12-7-6-8-13(11-12)14(15)9-4-2-3-5-10-14/h6-8,11,15H,2-5,9-10H2,1H3
InChIKey
MKYLGWYNYOPVSE-UHFFFAOYSA-N
Compound name
1-(3-methylphenyl)cycloheptan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.15141 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.15869 145.7
[M+Na]+ 227.14063 149.0
[M-H]- 203.14413 151.4
[M+NH4]+ 222.18523 164.4
[M+K]+ 243.11457 149.7
[M+H-H2O]+ 187.14867 140.6
[M+HCOO]- 249.14961 163.9
[M+CH3COO]- 263.16526 184.8
[M+Na-2H]- 225.12608 150.2
[M]+ 204.15086 137.8
[M]- 204.15196 137.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.