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

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]+	173.04445	136.0
[M+Na]+	195.02639	143.0
[M+NH4]+	190.07099	140.1
[M+K]+	211.00033	141.2
[M-H]-	171.02989	131.2
[M+Na-2H]-	193.01184	135.7
[M]+	172.03662	134.9
[M]-	172.03772	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe