CID 5388506

4,4-dimethyl-1-(4-methoxyphenyl)-1-penten-3-one

Structural Information

Molecular Formula
C14H18O2
SMILES
CC(C)(C)C(=O)/C=C/C1=CC=C(C=C1)OC
InChI
InChI=1S/C14H18O2/c1-14(2,3)13(15)10-7-11-5-8-12(16-4)9-6-11/h5-10H,1-4H3/b10-7+
InChIKey
PZWWXCPIPRJHNG-JXMROGBWSA-N
Compound name
(E)-1-(4-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

218.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.13796 150.0
[M+Na]+ 241.11990 157.2
[M-H]- 217.12340 153.7
[M+NH4]+ 236.16450 169.0
[M+K]+ 257.09384 154.9
[M+H-H2O]+ 201.12794 144.5
[M+HCOO]- 263.12888 171.4
[M+CH3COO]- 277.14453 189.6
[M+Na-2H]- 239.10535 154.5
[M]+ 218.13013 152.5
[M]- 218.13123 152.5
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