CID 3050944

67205-36-1

Structural Information

Molecular Formula

C₁₂H₇Cl₃N₂O₂

SMILES

CCCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N

InChI

InChI=1S/C12H7Cl3N2O2/c1-2-3-8(18)19-12-7(5-17)9(13)6(4-16)10(14)11(12)15/h2-3H2,1H3

InChIKey

KKFLICRKUISAJV-UHFFFAOYSA-N

Compound name

(2,3,5-trichloro-4,6-dicyanophenyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 315.9573 Da
Monoisotopic Mass: 3.8
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]+	316.96458	164.7
[M+Na]+	338.94652	177.7
[M-H]-	314.95002	168.1
[M+NH4]+	333.99112	176.2
[M+K]+	354.92046	171.6
[M+H-H2O]+	298.95456	153.0
[M+HCOO]-	360.95550	168.2
[M+CH3COO]-	374.97115	229.1
[M+Na-2H]-	336.93197	164.0
[M]+	315.95675	161.8
[M]-	315.95785	161.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.