CID 64916

2-benzylheptanol

Structural Information

Molecular Formula
C14H22O
SMILES
CCCCCC(CC1=CC=CC=C1)CO
InChI
InChI=1S/C14H22O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12H2,1H3
InChIKey
CGMOOAUESLSUKM-UHFFFAOYSA-N
Compound name
2-benzylheptan-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

668
Patents

206.16707 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.17435 151.4
[M+Na]+ 229.15629 156.0
[M-H]- 205.15979 152.7
[M+NH4]+ 224.20089 169.7
[M+K]+ 245.13023 152.9
[M+H-H2O]+ 189.16433 145.2
[M+HCOO]- 251.16527 172.1
[M+CH3COO]- 265.18092 186.7
[M+Na-2H]- 227.14174 155.2
[M]+ 206.16652 152.1
[M]- 206.16762 152.1
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