CID 20234542

Einecs 279-909-1

Structural Information

Molecular Formula
C17H11N3O3
SMILES
CC1=C(C=C(C=C1N=C=O)N=C=O)CC2=CC=C(C=C2)N=C=O
InChI
InChI=1S/C17H11N3O3/c1-12-14(6-13-2-4-15(5-3-13)18-9-21)7-16(19-10-22)8-17(12)20-11-23/h2-5,7-8H,6H2,1H3
InChIKey
SYQQCHZXVXQPIS-UHFFFAOYSA-N
Compound name
1,5-diisocyanato-3-[(4-isocyanatophenyl)methyl]-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

305.08005 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.087326 167.3
[M+Na]+ 328.069268 176.6
[M-H]- 304.072774 178.7
[M+NH4]+ 323.113873 183.4
[M+K]+ 344.043208 172.8
[M+H-H2O]+ 288.077310 157.8
[M+HCOO]- 350.078251 199.9
[M+CH3COO]- 364.093901 217.8
[M+Na-2H]- 326.054716 173.4
[M]+ 305.07950142 172.2
[M]- 305.08059858 172.2
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