CID 3378601

2,3,5,6-tetrachlorophenyl isocyanate

Structural Information

Molecular Formula
C7HCl4NO
SMILES
C1=C(C(=C(C(=C1Cl)Cl)N=C=O)Cl)Cl
InChI
InChI=1S/C7HCl4NO/c8-3-1-4(9)6(11)7(5(3)10)12-2-13/h1H
InChIKey
GQWLHPWGYHTUAS-UHFFFAOYSA-N
Compound name
1,2,4,5-tetrachloro-3-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

254.88123 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.88851 147.0
[M+Na]+ 277.87045 159.0
[M-H]- 253.87395 149.2
[M+NH4]+ 272.91505 165.6
[M+K]+ 293.84439 153.2
[M+H-H2O]+ 237.87849 144.6
[M+HCOO]- 299.87943 153.9
[M+CH3COO]- 313.89508 196.9
[M+Na-2H]- 275.85590 149.8
[M]+ 254.88068 150.4
[M]- 254.88178 150.4
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