CID 77411

3779-63-3

Structural Information

Molecular Formula
C24H36N6O6
SMILES
C(CCCN1C(=O)N(C(=O)N(C1=O)CCCCCCN=C=O)CCCCCCN=C=O)CCN=C=O
InChI
InChI=1S/C24H36N6O6/c31-19-25-13-7-1-4-10-16-28-22(34)29(17-11-5-2-8-14-26-20-32)24(36)30(23(28)35)18-12-6-3-9-15-27-21-33/h1-18H2
InChIKey
KCZQSKKNAGZQSZ-UHFFFAOYSA-N
Compound name
1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

5496
Patents

504.26962 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.27690 217.0
[M+Na]+ 527.25884 222.6
[M-H]- 503.26234 219.4
[M+NH4]+ 522.30344 241.2
[M+K]+ 543.23278 217.5
[M+H-H2O]+ 487.26688 204.5
[M+HCOO]- 549.26782 257.3
[M+CH3COO]- 563.28347 256.4
[M+Na-2H]- 525.24429 217.8
[M]+ 504.26907 230.7
[M]- 504.27017 230.7
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.