CID 61184

Isopropyl butyrate

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

CCCC(=O)OC(C)C

InChI

InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3

InChIKey

FFOPEPMHKILNIT-UHFFFAOYSA-N

Compound name

propan-2-yl butanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3
References: 15450
Patents: 130.09938 Da
Monoisotopic Mass: 1.7
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]+	131.10666	128.5
[M+Na]+	153.08860	135.3
[M-H]-	129.09210	128.9
[M+NH4]+	148.13320	150.8
[M+K]+	169.06254	136.1
[M+H-H2O]+	113.09664	124.1
[M+HCOO]-	175.09758	150.7
[M+CH3COO]-	189.11323	174.3
[M+Na-2H]-	151.07405	132.7
[M]+	130.09883	131.0
[M]-	130.09993	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe