CID 352345

4,4'-methylenebis(2-chlorophenyl isocyanate)

Structural Information

Molecular Formula
C15H8Cl2N2O2
SMILES
C1=CC(=C(C=C1CC2=CC(=C(C=C2)N=C=O)Cl)Cl)N=C=O
InChI
InChI=1S/C15H8Cl2N2O2/c16-12-6-10(1-3-14(12)18-8-20)5-11-2-4-15(19-9-21)13(17)7-11/h1-4,6-7H,5H2
InChIKey
ZDYCFBQYDDRHRI-UHFFFAOYSA-N
Compound name
2-chloro-4-[(3-chloro-4-isocyanatophenyl)methyl]-1-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

499
Patents

317.99628 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.00356 169.7
[M+Na]+ 340.98550 181.0
[M-H]- 316.98900 178.9
[M+NH4]+ 336.03010 186.5
[M+K]+ 356.95944 174.2
[M+H-H2O]+ 300.99354 162.8
[M+HCOO]- 362.99448 190.1
[M+CH3COO]- 377.01013 212.0
[M+Na-2H]- 338.97095 174.3
[M]+ 317.99573 176.3
[M]- 317.99683 176.3
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