CID 5462259

(2s)-2-isopropyl-3-oxosuccinate

Structural Information

Molecular Formula

C₇H₁₀O₅

SMILES

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

InChI

InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1

InChIKey

HIIZAGQWABAMRR-BYPYZUCNSA-N

Compound name

(3S)-2-oxo-3-propan-2-ylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 84
Patents: 174.05283 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]+	175.060106	134.4
[M+Na]+	197.042048	140.0
[M-H]-	173.045554	132.0
[M+NH4]+	192.086653	152.6
[M+K]+	213.015988	140.7
[M+H-H2O]+	157.050090	130.0
[M+HCOO]-	219.051031	151.7
[M+CH3COO]-	233.066681	177.0
[M+Na-2H]-	195.027496	133.8
[M]+	174.05228142	134.2
[M]-	174.05337858	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe