CID 3084754

39853-28-6

Structural Information

Molecular Formula

C₁₂H₁₃ClO₃

SMILES

CCCCOC(=O)C1=CC=C(C=C1)C(=O)Cl

InChI

InChI=1S/C12H13ClO3/c1-2-3-8-16-12(15)10-6-4-9(5-7-10)11(13)14/h4-7H,2-3,8H2,1H3

InChIKey

MBSCJTDAFDNXKK-UHFFFAOYSA-N

Compound name

butyl 4-carbonochloridoylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 240.05533 Da
Monoisotopic Mass: 4.4
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]+	241.06261	150.3
[M+Na]+	263.04455	162.9
[M+NH4]+	258.08915	157.8
[M+K]+	279.01849	156.5
[M-H]-	239.04805	151.3
[M+Na-2H]-	261.03000	156.0
[M]+	240.05478	152.5
[M]-	240.05588	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe