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: 47
Patents: 172.03717 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe