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]+ 173.04445 133.6
[M+Na]+ 195.02639 140.0
[M-H]- 171.02989 131.1
[M+NH4]+ 190.07099 152.1
[M+K]+ 211.00033 139.0
[M+H-H2O]+ 155.03443 129.1
[M+HCOO]- 217.03537 153.1
[M+CH3COO]- 231.05102 173.4
[M+Na-2H]- 193.01184 135.5
[M]+ 172.03662 133.9
[M]- 172.03772 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.