CID 34217

28343-61-5

Structural Information

Molecular Formula
C8HCl3N2O
SMILES
C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)O
InChI
InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H
InChIKey
MDQKYGOECVSPIW-UHFFFAOYSA-N
Compound name
2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

482
References

48
Patents

245.91545 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.92273 153.5
[M+Na]+ 268.90467 167.3
[M-H]- 244.90817 156.4
[M+NH4]+ 263.94927 166.4
[M+K]+ 284.87861 161.0
[M+H-H2O]+ 228.91271 142.6
[M+HCOO]- 290.91365 157.2
[M+CH3COO]- 304.92930 219.4
[M+Na-2H]- 266.89012 154.4
[M]+ 245.91490 148.5
[M]- 245.91600 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.