CID 19908685

Schembl9180151

Structural Information

Molecular Formula
C27H18N6O6
SMILES
C1=CC(=CC(=C1)N2C(=O)N(C(=O)N(C2=O)C3=CC=CC(=C3)CN=C=O)C4=CC=CC(=C4)CN=C=O)CN=C=O
InChI
InChI=1S/C27H18N6O6/c34-16-28-13-19-4-1-7-22(10-19)31-25(37)32(23-8-2-5-20(11-23)14-29-17-35)27(39)33(26(31)38)24-9-3-6-21(12-24)15-30-18-36/h1-12H,13-15H2
InChIKey
UUWPVKAWLRJGKD-UHFFFAOYSA-N
Compound name
1,3,5-tris[3-(isocyanatomethyl)phenyl]-1,3,5-triazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

522.1288 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.136076 226.2
[M+Na]+ 545.118018 236.0
[M-H]- 521.121524 239.8
[M+NH4]+ 540.162623 227.9
[M+K]+ 561.091958 229.2
[M+H-H2O]+ 505.126060 210.2
[M+HCOO]- 567.127001 253.4
[M+CH3COO]- 581.142651 257.8
[M+Na-2H]- 543.103466 229.8
[M]+ 522.12825142 233.1
[M]- 522.12934858 233.1
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