CID 106924

67873-91-0

Structural Information

Molecular Formula
C36H54N6O6
SMILES
CC1(CC(CC(C1)(C)CN2C(=O)N(C(=O)N(C2=O)CC3(CC(CC(C3)(C)C)N=C=O)C)CC4(CC(CC(C4)(C)C)N=C=O)C)N=C=O)C
InChI
InChI=1S/C36H54N6O6/c1-31(2)10-25(37-22-43)13-34(7,16-31)19-40-28(46)41(20-35(8)14-26(38-23-44)11-32(3,4)17-35)30(48)42(29(40)47)21-36(9)15-27(39-24-45)12-33(5,6)18-36/h25-27H,10-21H2,1-9H3
InChIKey
BPRIYMTXVBEDNJ-UHFFFAOYSA-N
Compound name
1,3,5-tris[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

368
Patents

666.41046 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.41774 232.0
[M+Na]+ 689.39968 239.0
[M+NH4]+ 684.44428 239.7
[M+K]+ 705.37362 224.5
[M-H]- 665.40318 235.6
[M+Na-2H]- 687.38513 243.2
[M]+ 666.40991 234.3
[M]- 666.41101 234.3
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