CID 12508

Isopropyl propionate

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CCC(=O)OC(C)C

InChI

InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3

InChIKey

IJMWOMHMDSDKGK-UHFFFAOYSA-N

Compound name

propan-2-yl propanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 8895
Patents: 116.08373 Da
Monoisotopic Mass: 1.4
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]+	117.09101	124.0
[M+Na]+	139.07295	134.1
[M+NH4]+	134.11755	131.8
[M+K]+	155.04689	129.7
[M-H]-	115.07645	123.1
[M+Na-2H]-	137.05840	127.5
[M]+	116.08318	124.9
[M]-	116.08428	124.9

Literature stripe

literature stripe

Patent stripe

patents stripe