CID 118704

3-benzyl-3-pentanol

Structural Information

Molecular Formula
C12H18O
SMILES
CCC(CC)(CC1=CC=CC=C1)O
InChI
InChI=1S/C12H18O/c1-3-12(13,4-2)10-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3
InChIKey
VXSLZYONEMVQRB-UHFFFAOYSA-N
Compound name
3-benzylpentan-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

59
Patents

178.13577 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 141.7
[M+Na]+ 201.12499 147.9
[M-H]- 177.12849 143.6
[M+NH4]+ 196.16959 161.3
[M+K]+ 217.09893 145.3
[M+H-H2O]+ 161.13303 136.4
[M+HCOO]- 223.13397 162.5
[M+CH3COO]- 237.14962 180.2
[M+Na-2H]- 199.11044 148.5
[M]+ 178.13522 141.8
[M]- 178.13632 141.8
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