CID 62661

4-methyl-1-phenyl-2-pentanol

Structural Information

Molecular Formula
C12H18O
SMILES
CC(C)CC(CC1=CC=CC=C1)O
InChI
InChI=1S/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
InChIKey
IUADYGVMSDKSMB-UHFFFAOYSA-N
Compound name
4-methyl-1-phenylpentan-2-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

13
References

881
Patents

178.13577 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 142.4
[M+Na]+ 201.12499 147.6
[M-H]- 177.12849 144.2
[M+NH4]+ 196.16959 161.7
[M+K]+ 217.09893 145.5
[M+H-H2O]+ 161.13303 136.7
[M+HCOO]- 223.13397 162.7
[M+CH3COO]- 237.14962 181.5
[M+Na-2H]- 199.11044 146.0
[M]+ 178.13522 141.7
[M]- 178.13632 141.7
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