CID 104022

Benzenepropanoic acid, 2,5-bis[(ethoxycarbonyl)oxy]-

Structural Information

Molecular Formula
C15H18O8
SMILES
CCOC(=O)OC1=CC(=C(C=C1)OC(=O)OCC)CCC(=O)O
InChI
InChI=1S/C15H18O8/c1-3-20-14(18)22-11-6-7-12(23-15(19)21-4-2)10(9-11)5-8-13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKey
DNPIFPRBZKVKGE-UHFFFAOYSA-N
Compound name
3-[2,5-bis(ethoxycarbonyloxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.10016 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.107436 170.0
[M+Na]+ 349.089378 175.7
[M-H]- 325.092884 172.0
[M+NH4]+ 344.133983 183.2
[M+K]+ 365.063318 176.1
[M+H-H2O]+ 309.097420 162.8
[M+HCOO]- 371.098361 190.4
[M+CH3COO]- 385.114011 203.4
[M+Na-2H]- 347.074826 170.1
[M]+ 326.09961142 178.3
[M]- 326.10070858 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.