CID 11971156

1,3,5-triazine-2,4,6(1h,3h,5h)-trione, 1-(6-isocyanatohexyl)-3,5-bis(3-isocyanato-4-methylphenyl)-

Structural Information

Molecular Formula
C26H24N6O6
SMILES
CC1=C(C=C(C=C1)N2C(=O)N(C(=O)N(C2=O)C3=CC(=C(C=C3)C)N=C=O)CCCCCCN=C=O)N=C=O
InChI
InChI=1S/C26H24N6O6/c1-18-7-9-20(13-22(18)28-16-34)31-24(36)30(12-6-4-3-5-11-27-15-33)25(37)32(26(31)38)21-10-8-19(2)23(14-21)29-17-35/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKey
OOOQVEARCWMCMR-UHFFFAOYSA-N
Compound name
1-(6-isocyanatohexyl)-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.1757 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.18298 224.8
[M+Na]+ 539.16492 235.0
[M-H]- 515.16842 235.6
[M+NH4]+ 534.20952 228.0
[M+K]+ 555.13886 228.7
[M+H-H2O]+ 499.17296 210.4
[M+HCOO]- 561.17390 251.6
[M+CH3COO]- 575.18955 260.1
[M+Na-2H]- 537.15037 225.9
[M]+ 516.17515 234.9
[M]- 516.17625 234.9
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

No patent data available for this compound.