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

15
Patents

204.15141 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.158686 146.7
[M+Na]+ 227.140628 149.1
[M-H]- 203.144134 151.9
[M+NH4]+ 222.185233 165.0
[M+K]+ 243.114568 149.6
[M+H-H2O]+ 187.148670 141.3
[M+HCOO]- 249.149611 164.8
[M+CH3COO]- 263.165261 157.4
[M+Na-2H]- 225.126076 151.6
[M]+ 204.15086142 138.4
[M]- 204.15195858 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