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: 9
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]+	241.062606	149.9
[M+Na]+	263.044548	157.9
[M-H]-	239.048054	153.5
[M+NH4]+	258.089153	168.4
[M+K]+	279.018488	154.5
[M+H-H2O]+	223.052590	144.7
[M+HCOO]-	285.053531	168.1
[M+CH3COO]-	299.069181	190.6
[M+Na-2H]-	261.029996	153.1
[M]+	240.05478142	155.0
[M]-	240.05587858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe