CID 109074

P-anisyl acetoacetate

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(=O)CC(=O)OCC1=CC=C(C=C1)OC
InChI
InChI=1S/C12H14O4/c1-9(13)7-12(14)16-8-10-3-5-11(15-2)6-4-10/h3-6H,7-8H2,1-2H3
InChIKey
KDHRQKPVXJRBIX-UHFFFAOYSA-N
Compound name
(4-methoxyphenyl)methyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

222.0892 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 147.4
[M+Na]+ 245.07842 154.5
[M-H]- 221.08192 151.1
[M+NH4]+ 240.12302 165.7
[M+K]+ 261.05236 153.8
[M+H-H2O]+ 205.08646 141.1
[M+HCOO]- 267.08740 170.4
[M+CH3COO]- 281.10305 188.9
[M+Na-2H]- 243.06387 151.0
[M]+ 222.08865 151.9
[M]- 222.08975 151.9
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