CID 220082

3,3'-dichloro-4,4'-diisocyanato-1,1'-biphenyl

Structural Information

Molecular Formula
C14H6Cl2N2O2
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)N=C=O)Cl)Cl)N=C=O
InChI
InChI=1S/C14H6Cl2N2O2/c15-11-5-9(1-3-13(11)17-7-19)10-2-4-14(18-8-20)12(16)6-10/h1-6H
InChIKey
JITXMLLVGWGFGV-UHFFFAOYSA-N
Compound name
2-chloro-4-(3-chloro-4-isocyanatophenyl)-1-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

983
Patents

303.98062 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.98790 165.1
[M+Na]+ 326.96984 176.8
[M-H]- 302.97334 174.5
[M+NH4]+ 322.01444 182.5
[M+K]+ 342.94378 170.3
[M+H-H2O]+ 286.97788 158.4
[M+HCOO]- 348.97882 185.8
[M+CH3COO]- 362.99447 209.0
[M+Na-2H]- 324.95529 170.2
[M]+ 303.98007 171.4
[M]- 303.98117 171.4
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

patents stripe