CID 12567675

Dimethyl 2-(4-methoxybenzyl)malonate

Structural Information

Molecular Formula
C13H16O5
SMILES
COC1=CC=C(C=C1)CC(C(=O)OC)C(=O)OC
InChI
InChI=1S/C13H16O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-7,11H,8H2,1-3H3
InChIKey
GXDFOJRQIDXKIH-UHFFFAOYSA-N
Compound name
dimethyl 2-[(4-methoxyphenyl)methyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

252.09978 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.107056 155.0
[M+Na]+ 275.088998 161.3
[M-H]- 251.092504 158.5
[M+NH4]+ 270.133603 172.0
[M+K]+ 291.062938 161.5
[M+H-H2O]+ 235.097040 148.4
[M+HCOO]- 297.097981 176.8
[M+CH3COO]- 311.113631 194.2
[M+Na-2H]- 273.074446 156.9
[M]+ 252.09923142 160.6
[M]- 252.10032858 160.6
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