CID 6143785

3-methyl-4-(4-methoxyphenyl)-3-buten-2-one

Structural Information

Molecular Formula
C12H14O2
SMILES
C/C(=C\C1=CC=C(C=C1)OC)/C(=O)C
InChI
InChI=1S/C12H14O2/c1-9(10(2)13)8-11-4-6-12(14-3)7-5-11/h4-8H,1-3H3/b9-8+
InChIKey
XPZPSZIJTDXAGU-CMDGGOBGSA-N
Compound name
(E)-4-(4-methoxyphenyl)-3-methylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

190.09938 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 141.1
[M+Na]+ 213.08860 148.4
[M-H]- 189.09210 144.9
[M+NH4]+ 208.13320 160.9
[M+K]+ 229.06254 146.6
[M+H-H2O]+ 173.09664 135.4
[M+HCOO]- 235.09758 163.7
[M+CH3COO]- 249.11323 184.8
[M+Na-2H]- 211.07405 144.7
[M]+ 190.09883 142.7
[M]- 190.09993 142.7
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