CID 117827

Einecs 247-840-6

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

389
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 229.0
[M+Na]+ 545.11802 241.4
[M-H]- 521.12152 243.8
[M+NH4]+ 540.16262 231.6
[M+K]+ 561.09196 234.8
[M+H-H2O]+ 505.12606 213.6
[M+HCOO]- 567.12700 256.0
[M+CH3COO]- 581.14265 262.0
[M+Na-2H]- 543.10347 230.2
[M]+ 522.12825 237.3
[M]- 522.12935 237.3
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