CID 13829252

Tert-butyl 5-chloropentanoate

Structural Information

Molecular Formula

C₉H₁₇ClO₂

SMILES

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

InChI

InChI=1S/C9H17ClO2/c1-9(2,3)12-8(11)6-4-5-7-10/h4-7H2,1-3H3

InChIKey

YCUQZCRPSSEQGE-UHFFFAOYSA-N

Compound name

tert-butyl 5-chloropentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 192.0917 Da
Monoisotopic Mass: 2.3
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]+	193.09898	142.5
[M+Na]+	215.08092	152.8
[M+NH4]+	210.12552	149.9
[M+K]+	231.05486	147.3
[M-H]-	191.08442	140.9
[M+Na-2H]-	213.06637	145.5
[M]+	192.09115	143.7
[M]-	192.09225	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe