CID 3050963

Brn 2598702

Structural Information

Molecular Formula
C13H11Cl4NO2
SMILES
CCC(CC)C(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl
InChI
InChI=1S/C13H11Cl4NO2/c1-3-6(4-2)13(19)20-12-10(16)8(14)7(5-18)9(15)11(12)17/h6H,3-4H2,1-2H3
InChIKey
TZUQLYUYUOKMRR-UHFFFAOYSA-N
Compound name
(2,3,5,6-tetrachloro-4-cyanophenyl) 2-ethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.95438 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.96166 168.0
[M+Na]+ 375.94360 180.7
[M-H]- 351.94710 169.4
[M+NH4]+ 370.98820 181.9
[M+K]+ 391.91754 173.9
[M+H-H2O]+ 335.95164 160.2
[M+HCOO]- 397.95258 168.8
[M+CH3COO]- 411.96823 221.3
[M+Na-2H]- 373.92905 165.8
[M]+ 352.95383 169.1
[M]- 352.95493 169.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.