CID 3050946

Brn 2672225

Structural Information

Molecular Formula
C14H11Cl3N2O2
SMILES
CCCCCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N
InChI
InChI=1S/C14H11Cl3N2O2/c1-2-3-4-5-10(20)21-14-9(7-19)11(15)8(6-18)12(16)13(14)17/h2-5H2,1H3
InChIKey
BSXVUWXMTQVJPZ-UHFFFAOYSA-N
Compound name
(2,3,5-trichloro-4,6-dicyanophenyl) hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.98862 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.99590 169.8
[M+Na]+ 366.97784 182.3
[M-H]- 342.98134 173.0
[M+NH4]+ 362.02244 180.7
[M+K]+ 382.95178 175.9
[M+H-H2O]+ 326.98588 157.9
[M+HCOO]- 388.98682 173.0
[M+CH3COO]- 403.00247 232.7
[M+Na-2H]- 364.96329 168.5
[M]+ 343.98807 167.4
[M]- 343.98917 167.4
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.