CID 108834

59771-24-3

Structural Information

Molecular Formula
C13H18O
SMILES
CCC(=O)C1=CC=C(C=C1)CC(C)C
InChI
InChI=1S/C13H18O/c1-4-13(14)12-7-5-11(6-8-12)9-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKey
GPZIKPBHFMNTOH-UHFFFAOYSA-N
Compound name
1-[4-(2-methylpropyl)phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

175
Patents

190.13577 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 143.8
[M+Na]+ 213.124988 150.3
[M-H]- 189.128494 147.3
[M+NH4]+ 208.169593 163.6
[M+K]+ 229.098928 148.3
[M+H-H2O]+ 173.133030 138.0
[M+HCOO]- 235.133971 165.5
[M+CH3COO]- 249.149621 187.4
[M+Na-2H]- 211.110436 146.8
[M]+ 190.13522142 145.1
[M]- 190.13631858 145.1
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