CID 3050945

67205-37-2

Structural Information

Molecular Formula
C12H7Cl3N2O2
SMILES
CC(C)C(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N
InChI
InChI=1S/C12H7Cl3N2O2/c1-5(2)12(18)19-11-7(4-17)8(13)6(3-16)9(14)10(11)15/h5H,1-2H3
InChIKey
QINGBQITKOSWIZ-UHFFFAOYSA-N
Compound name
(2,3,5-trichloro-4,6-dicyanophenyl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.9573 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.96458 165.1
[M+Na]+ 338.94652 177.9
[M-H]- 314.95002 168.6
[M+NH4]+ 333.99112 176.6
[M+K]+ 354.92046 172.1
[M+H-H2O]+ 298.95456 153.6
[M+HCOO]- 360.95550 168.1
[M+CH3COO]- 374.97115 229.6
[M+Na-2H]- 336.93197 163.7
[M]+ 315.95675 161.9
[M]- 315.95785 161.9
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.