CID 1798255

4,4-bis(ethoxycarbonyl)heptanedioic acid

Structural Information

Molecular Formula
C13H20O8
SMILES
CCOC(=O)C(CCC(=O)O)(CCC(=O)O)C(=O)OCC
InChI
InChI=1S/C13H20O8/c1-3-20-11(18)13(7-5-9(14)15,8-6-10(16)17)12(19)21-4-2/h3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
DDMHPCIZAIYLPD-UHFFFAOYSA-N
Compound name
4,4-bis(ethoxycarbonyl)heptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

304.1158 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.12308 166.7
[M+Na]+ 327.10502 170.4
[M+NH4]+ 322.14962 179.6
[M+K]+ 343.07896 171.2
[M-H]- 303.10852 159.2
[M+Na-2H]- 325.09047 163.4
[M]+ 304.11525 164.2
[M]- 304.11635 164.2
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