CID 12044

Isopropyl isobutyrate

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

CC(C)C(=O)OC(C)C

InChI

InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3

InChIKey

WVRPFQGZHKZCEB-UHFFFAOYSA-N

Compound name

propan-2-yl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 4930
Patents: 130.09938 Da
Monoisotopic Mass: 2.0
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]+	131.10666	128.4
[M+Na]+	153.08860	135.0
[M-H]-	129.09210	128.9
[M+NH4]+	148.13320	150.6
[M+K]+	169.06254	136.2
[M+H-H2O]+	113.09664	124.1
[M+HCOO]-	175.09758	149.6
[M+CH3COO]-	189.11323	175.2
[M+Na-2H]-	151.07405	131.3
[M]+	130.09883	130.3
[M]-	130.09993	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe