CID 439978

2-propylmalic acid

Structural Information

Molecular Formula

C₇H₁₂O₅

SMILES

CCCC(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)

InChIKey

KLURIVUFKOVPER-UHFFFAOYSA-N

Compound name

2-hydroxy-2-propylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 176.06847 Da
Monoisotopic Mass: -0.3
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]+	177.075746	136.6
[M+Na]+	199.057688	142.4
[M-H]-	175.061194	132.7
[M+NH4]+	194.102293	154.4
[M+K]+	215.031628	141.8
[M+H-H2O]+	159.065730	132.7
[M+HCOO]-	221.066671	153.5
[M+CH3COO]-	235.082321	172.8
[M+Na-2H]-	197.043136	140.0
[M]+	176.06792142	136.6
[M]-	176.06901858	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe