CID 123548

61292-90-8

Structural Information

Molecular Formula
C12H16O4
SMILES
CCOC(=O)CCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C12H16O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4,6,8,13H,3,5,7H2,1-2H3
InChIKey
XFJQZDADXNOFTQ-UHFFFAOYSA-N
Compound name
ethyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

106
Patents

224.10486 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11214 148.8
[M+Na]+ 247.09408 156.2
[M-H]- 223.09758 151.2
[M+NH4]+ 242.13868 166.7
[M+K]+ 263.06802 154.8
[M+H-H2O]+ 207.10212 142.8
[M+HCOO]- 269.10306 171.0
[M+CH3COO]- 283.11871 187.5
[M+Na-2H]- 245.07953 152.3
[M]+ 224.10431 153.1
[M]- 224.10541 153.1
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