CID 91828274

(4z)-2-oxohept-4-enedioate

Structural Information

Molecular Formula
C7H8O5
SMILES
C(/C=C\CC(=O)O)C(=O)C(=O)O
InChI
InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/b2-1-
InChIKey
ICGKEQXHPZUYSF-UPHRSURJSA-N
Compound name
(Z)-6-oxohept-3-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.03717 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.044446 133.6
[M+Na]+ 195.026388 140.0
[M-H]- 171.029894 131.1
[M+NH4]+ 190.070993 152.1
[M+K]+ 211.000328 139.0
[M+H-H2O]+ 155.034430 129.1
[M+HCOO]- 217.035371 153.1
[M+CH3COO]- 231.051021 173.4
[M+Na-2H]- 193.011836 135.5
[M]+ 172.03662142 133.9
[M]- 172.03771858 133.9
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.