CID 5280566

Cis-2-oxohept-3-ene-1,7-dioate

Structural Information

Molecular Formula
C7H8O5
SMILES
C(CC(=O)O)/C=C\C(=O)C(=O)O
InChI
InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1-
InChIKey
HYVSZVZMTYIHKF-IWQZZHSRSA-N
Compound name
(Z)-2-oxohept-3-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

37
Patents

172.03717 Da
Monoisotopic Mass

-0.1
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

literature stripe

Patent stripe

patents stripe