CID 25201538

2-formylglutaric acid

Structural Information

Molecular Formula

C₆H₈O₅

SMILES

C(CC(=O)O)[C@@H](C=O)C(=O)O

InChI

InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/t4-/m0/s1

InChIKey

NMUKFRCHLYPKSR-BYPYZUCNSA-N

Compound name

(2S)-2-formylpentanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 28
Patents: 160.03717 Da
Monoisotopic Mass: -0.7
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]+	161.044446	130.4
[M+Na]+	183.026388	136.8
[M-H]-	159.029894	127.9
[M+NH4]+	178.070993	149.3
[M+K]+	199.000328	136.7
[M+H-H2O]+	143.034430	125.9
[M+HCOO]-	205.035371	149.9
[M+CH3COO]-	219.051021	172.0
[M+Na-2H]-	181.011836	132.7
[M]+	160.03662142	131.0
[M]-	160.03771858	131.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.