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]+ 327.10744 170.0
[M+Na]+ 349.08938 175.7
[M-H]- 325.09288 172.0
[M+NH4]+ 344.13398 183.2
[M+K]+ 365.06332 176.1
[M+H-H2O]+ 309.09742 162.8
[M+HCOO]- 371.09836 190.4
[M+CH3COO]- 385.11401 203.4
[M+Na-2H]- 347.07483 170.1
[M]+ 326.09961 178.3
[M]- 326.10071 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.