CID 171594

4-methoxy-2,5,6-trichloroisophthalonitrile

Structural Information

Molecular Formula
C9H3Cl3N2O
SMILES
COC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N
InChI
InChI=1S/C9H3Cl3N2O/c1-15-9-5(3-14)6(10)4(2-13)7(11)8(9)12/h1H3
InChIKey
UXQSHXVXPDJKJU-UHFFFAOYSA-N
Compound name
2,4,5-trichloro-6-methoxybenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

259.9311 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.93838 154.4
[M+Na]+ 282.92032 168.2
[M-H]- 258.92382 157.9
[M+NH4]+ 277.96492 167.4
[M+K]+ 298.89426 162.1
[M+H-H2O]+ 242.92836 143.0
[M+HCOO]- 304.92930 158.8
[M+CH3COO]- 318.94495 222.8
[M+Na-2H]- 280.90577 155.4
[M]+ 259.93055 150.7
[M]- 259.93165 150.7
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