CID 77624

1-benzylcycloheptan-1-ol

Structural Information

Molecular Formula
C14H20O
SMILES
C1CCCC(CC1)(CC2=CC=CC=C2)O
InChI
InChI=1S/C14H20O/c15-14(10-6-1-2-7-11-14)12-13-8-4-3-5-9-13/h3-5,8-9,15H,1-2,6-7,10-12H2
InChIKey
RTRTUCOUELDWEX-UHFFFAOYSA-N
Compound name
1-benzylcycloheptan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

204.15141 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.15869 146.7
[M+Na]+ 227.14063 149.1
[M-H]- 203.14413 151.9
[M+NH4]+ 222.18523 165.0
[M+K]+ 243.11457 149.6
[M+H-H2O]+ 187.14867 141.3
[M+HCOO]- 249.14961 164.8
[M+CH3COO]- 263.16526 157.4
[M+Na-2H]- 225.12608 151.6
[M]+ 204.15086 138.4
[M]- 204.15196 138.4
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