CID 3050950

Brn 2852406

Structural Information

Molecular Formula
C8H2Cl3N3
SMILES
C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)N
InChI
InChI=1S/C8H2Cl3N3/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H2
InChIKey
TVPBUTWXLGJXNY-UHFFFAOYSA-N
Compound name
4-amino-2,5,6-trichlorobenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

244.93143 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.93871 158.2
[M+Na]+ 267.92065 171.4
[M-H]- 243.92415 161.2
[M+NH4]+ 262.96525 171.0
[M+K]+ 283.89459 165.3
[M+H-H2O]+ 227.92869 146.8
[M+HCOO]- 289.92963 162.6
[M+CH3COO]- 303.94528 222.3
[M+Na-2H]- 265.90610 158.3
[M]+ 244.93088 152.2
[M]- 244.93198 152.2
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

patents stripe