CID 44149500

1,3,5-triazine-2,4,6(1h,3h,5h)-trione, 1,3-bis(6-isocyanatohexyl)-5-(3-isocyanato-4-methylphenyl)-

Structural Information

Molecular Formula
C25H30N6O6
SMILES
CC1=C(C=C(C=C1)N2C(=O)N(C(=O)N(C2=O)CCCCCCN=C=O)CCCCCCN=C=O)N=C=O
InChI
InChI=1S/C25H30N6O6/c1-20-10-11-21(16-22(20)28-19-34)31-24(36)29(14-8-4-2-6-12-26-17-32)23(35)30(25(31)37)15-9-5-3-7-13-27-18-33/h10-11,16H,2-9,12-15H2,1H3
InChIKey
SMCGSNOGLRAIMT-UHFFFAOYSA-N
Compound name
1,3-bis(6-isocyanatohexyl)-5-(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.2227 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.22998 220.7
[M+Na]+ 533.21192 228.7
[M-H]- 509.21542 227.4
[M+NH4]+ 528.25652 224.5
[M+K]+ 549.18586 222.9
[M+H-H2O]+ 493.21996 207.4
[M+HCOO]- 555.22090 247.1
[M+CH3COO]- 569.23655 258.2
[M+Na-2H]- 531.19737 221.8
[M]+ 510.22215 232.7
[M]- 510.22325 232.7
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.