CID 117827

1,3,5-tris(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione

Structural Information

Molecular Formula
C27H18N6O6
SMILES
CC1=C(C=C(C=C1)N2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C)N=C=O)C4=CC(=C(C=C4)C)N=C=O)N=C=O
InChI
InChI=1S/C27H18N6O6/c1-16-4-7-19(10-22(16)28-13-34)31-25(37)32(20-8-5-17(2)23(11-20)29-14-35)27(39)33(26(31)38)21-9-6-18(3)24(12-21)30-15-36/h4-12H,1-3H3
InChIKey
NEQZCEZVSYQHDT-UHFFFAOYSA-N
Compound name
1,3,5-tris(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

338
Patents

522.1288 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.13608 223.6
[M+Na]+ 545.11802 240.6
[M+NH4]+ 540.16262 225.2
[M+K]+ 561.09196 233.0
[M-H]- 521.12152 230.3
[M+Na-2H]- 543.10347 233.0
[M]+ 522.12825 227.6
[M]- 522.12935 227.6
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