CID 3050952

1,3-benzenedicarbonitrile, 4-(butylamino)-2,5,6-trichloro-

Structural Information

Molecular Formula
C12H10Cl3N3
SMILES
CCCCNC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N
InChI
InChI=1S/C12H10Cl3N3/c1-2-3-4-18-12-8(6-17)9(13)7(5-16)10(14)11(12)15/h18H,2-4H2,1H3
InChIKey
DBTOVRABLPDBDR-UHFFFAOYSA-N
Compound name
4-(butylamino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.99402 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.00130 167.5
[M+Na]+ 323.98324 179.7
[M-H]- 299.98674 170.4
[M+NH4]+ 319.02784 179.1
[M+K]+ 339.95718 173.1
[M+H-H2O]+ 283.99128 155.5
[M+HCOO]- 345.99222 171.5
[M+CH3COO]- 360.00787 230.0
[M+Na-2H]- 321.96869 167.1
[M]+ 300.99347 163.0
[M]- 300.99457 163.0
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.