CID 527695

Tert-butyl 4-chlorobutanoate

Structural Information

Molecular Formula

C₈H₁₅ClO₂

SMILES

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

InChI

InChI=1S/C8H15ClO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3

InChIKey

CRSVVUBCNZULGK-UHFFFAOYSA-N

Compound name

tert-butyl 4-chlorobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 178.07605 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]+	179.08333	138.0
[M+Na]+	201.06527	146.0
[M-H]-	177.06877	138.5
[M+NH4]+	196.10987	159.5
[M+K]+	217.03921	144.2
[M+H-H2O]+	161.07331	134.9
[M+HCOO]-	223.07425	155.0
[M+CH3COO]-	237.08990	179.9
[M+Na-2H]-	199.05072	143.2
[M]+	178.07550	142.9
[M]-	178.07660	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe