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
3
Annotation Hits

0
References

397
Patents

522.1288 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.136076 229.0
[M+Na]+ 545.118018 241.4
[M-H]- 521.121524 243.8
[M+NH4]+ 540.162623 231.6
[M+K]+ 561.091958 234.8
[M+H-H2O]+ 505.126060 213.6
[M+HCOO]- 567.127001 256.0
[M+CH3COO]- 581.142651 262.0
[M+Na-2H]- 543.103466 230.2
[M]+ 522.12825142 237.3
[M]- 522.12934858 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