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: 84
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]+	179.083326	138.0
[M+Na]+	201.065268	146.0
[M-H]-	177.068774	138.5
[M+NH4]+	196.109873	159.5
[M+K]+	217.039208	144.2
[M+H-H2O]+	161.073310	134.9
[M+HCOO]-	223.074251	155.0
[M+CH3COO]-	237.089901	179.9
[M+Na-2H]-	199.050716	143.2
[M]+	178.07550142	142.9
[M]-	178.07659858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe