CID 77586

3967-57-5

Structural Information

Molecular Formula
C11H14O4
SMILES
CCOC(=O)CCC1=CC(=C(C=C1)O)O
InChI
InChI=1S/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3,5,7,12-13H,2,4,6H2,1H3
InChIKey
MHJZKZOOQLSKTN-UHFFFAOYSA-N
Compound name
ethyl 3-(3,4-dihydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

65
Patents

210.0892 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09648 144.8
[M+Na]+ 233.07842 152.3
[M-H]- 209.08192 146.1
[M+NH4]+ 228.12302 162.6
[M+K]+ 249.05236 150.2
[M+H-H2O]+ 193.08646 139.3
[M+HCOO]- 255.08740 165.8
[M+CH3COO]- 269.10305 182.0
[M+Na-2H]- 231.06387 148.4
[M]+ 210.08865 146.9
[M]- 210.08975 146.9
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