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
5
Annotation Hits

1
References

5986
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

literature stripe

Patent stripe

patents stripe