CID 88561

Tert-butyl propionate

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

CCC(=O)OC(C)(C)C

InChI

InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3

InChIKey

JAELLLITIZHOGQ-UHFFFAOYSA-N

Compound name

tert-butyl propanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 9
References: 14479
Patents: 130.09938 Da
Monoisotopic Mass: 1.6
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	127.6
[M+Na]+	153.08860	135.2
[M-H]-	129.09210	128.4
[M+NH4]+	148.13320	150.2
[M+K]+	169.06254	136.1
[M+H-H2O]+	113.09664	124.0
[M+HCOO]-	175.09758	149.4
[M+CH3COO]-	189.11323	173.0
[M+Na-2H]-	151.07405	133.8
[M]+	130.09883	130.3
[M]-	130.09993	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe