CID 104009

53392-07-7

Structural Information

Molecular Formula
C11H16O
SMILES
CC1=CC=C(C=C1)CCCCO
InChI
InChI=1S/C11H16O/c1-10-5-7-11(8-6-10)4-2-3-9-12/h5-8,12H,2-4,9H2,1H3
InChIKey
MUQMCEBEBSCGLB-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

568
Patents

164.12012 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.127396 136.3
[M+Na]+ 187.109338 143.5
[M-H]- 163.112844 138.5
[M+NH4]+ 182.153943 156.7
[M+K]+ 203.083278 140.7
[M+H-H2O]+ 147.117380 130.9
[M+HCOO]- 209.118321 159.0
[M+CH3COO]- 223.133971 177.9
[M+Na-2H]- 185.094786 142.4
[M]+ 164.11957142 137.0
[M]- 164.12066858 137.0
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