CID 40186

2-cyanatodiphenylmethanediisocyanate

Structural Information

Molecular Formula
C16H9N3O3
SMILES
C1=CC(=CC=C1CC2=C(C=C(C=C2)N=C=O)N=C=O)N=C=O
InChI
InChI=1S/C16H9N3O3/c20-9-17-14-4-1-12(2-5-14)7-13-3-6-15(18-10-21)8-16(13)19-11-22/h1-6,8H,7H2
InChIKey
ZXWVOQDKFAZLFW-UHFFFAOYSA-N
Compound name
2,4-diisocyanato-1-[(4-isocyanatophenyl)methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

716
Patents

291.0644 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07168 162.7
[M+Na]+ 314.05362 171.5
[M-H]- 290.05712 173.9
[M+NH4]+ 309.09822 179.1
[M+K]+ 330.02756 167.9
[M+H-H2O]+ 274.06166 153.2
[M+HCOO]- 336.06260 195.6
[M+CH3COO]- 350.07825 213.5
[M+Na-2H]- 312.03907 170.1
[M]+ 291.06385 166.8
[M]- 291.06495 166.8
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