CID 83084

Isobutyl pyruvate

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CC(C)COC(=O)C(=O)C

InChI

InChI=1S/C7H12O3/c1-5(2)4-10-7(9)6(3)8/h5H,4H2,1-3H3

InChIKey

WFERWTFFEKELDJ-UHFFFAOYSA-N

Compound name

2-methylpropyl 2-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 162
Patents: 144.07864 Da
Monoisotopic Mass: 1.3
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]+	145.085916	129.6
[M+Na]+	167.067858	136.5
[M-H]-	143.071364	130.1
[M+NH4]+	162.112463	151.1
[M+K]+	183.041798	137.6
[M+H-H2O]+	127.075900	125.2
[M+HCOO]-	189.076841	151.3
[M+CH3COO]-	203.092491	176.2
[M+Na-2H]-	165.053306	132.6
[M]+	144.07809142	132.3
[M]-	144.07918858	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe