CID 112839

Methyl 3-(2,5-dimethoxyphenyl)propanoate

Structural Information

Molecular Formula
C12H16O4
SMILES
COC1=CC(=C(C=C1)OC)CCC(=O)OC
InChI
InChI=1S/C12H16O4/c1-14-10-5-6-11(15-2)9(8-10)4-7-12(13)16-3/h5-6,8H,4,7H2,1-3H3
InChIKey
XREGTKPNEYVQRA-UHFFFAOYSA-N
Compound name
methyl 3-(2,5-dimethoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

224.10486 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.112136 148.0
[M+Na]+ 247.094078 155.9
[M-H]- 223.097584 151.9
[M+NH4]+ 242.138683 166.7
[M+K]+ 263.068018 155.4
[M+H-H2O]+ 207.102120 141.8
[M+HCOO]- 269.103061 171.7
[M+CH3COO]- 283.118711 190.1
[M+Na-2H]- 245.079526 152.1
[M]+ 224.10431142 154.2
[M]- 224.10540858 154.2
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