CID 3056320

73688-95-6

Structural Information

Molecular Formula
C14H11Cl3N2O2
SMILES
CC(C)CCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N
InChI
InChI=1S/C14H11Cl3N2O2/c1-7(2)3-4-10(20)21-14-9(6-19)11(15)8(5-18)12(16)13(14)17/h7H,3-4H2,1-2H3
InChIKey
HHIPYFPMSYNZCU-UHFFFAOYSA-N
Compound name
(2,3,5-trichloro-4,6-dicyanophenyl) 4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.98862 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.99590 170.3
[M+Na]+ 366.97784 182.6
[M-H]- 342.98134 173.6
[M+NH4]+ 362.02244 181.1
[M+K]+ 382.95178 176.4
[M+H-H2O]+ 326.98588 158.5
[M+HCOO]- 388.98682 172.9
[M+CH3COO]- 403.00247 233.2
[M+Na-2H]- 364.96329 168.3
[M]+ 343.98807 167.6
[M]- 343.98917 167.6
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.