CID 84748

4-(3,4-dimethoxyphenyl)but-3-en-2-one

Structural Information

Molecular Formula
C12H14O3
SMILES
CC(=O)C=CC1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C12H14O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h4-8H,1-3H3
InChIKey
XUYBNDHXZMIALN-UHFFFAOYSA-N
Compound name
4-(3,4-dimethoxyphenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

206.0943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.101576 143.4
[M+Na]+ 229.083518 151.7
[M-H]- 205.087024 147.4
[M+NH4]+ 224.128123 162.8
[M+K]+ 245.057458 150.1
[M+H-H2O]+ 189.091560 137.5
[M+HCOO]- 251.092501 167.1
[M+CH3COO]- 265.108151 187.2
[M+Na-2H]- 227.068966 147.5
[M]+ 206.09375142 147.5
[M]- 206.09484858 147.5
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