CID 595281

71209-71-7

Structural Information

Molecular Formula
C13H18O
SMILES
CCC(=O)C1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
InChIKey
AQNYEAINONORRY-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

369
Patents

190.13577 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14305 143.0
[M+Na]+ 213.12499 150.4
[M-H]- 189.12849 146.9
[M+NH4]+ 208.16959 163.2
[M+K]+ 229.09893 148.4
[M+H-H2O]+ 173.13303 137.9
[M+HCOO]- 235.13397 164.3
[M+CH3COO]- 249.14962 186.2
[M+Na-2H]- 211.11044 148.1
[M]+ 190.13522 144.5
[M]- 190.13632 144.5
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