CID 386658

Nsc679184

Structural Information

Molecular Formula
C30H36N6O4
SMILES
C1=CC=C(C=C1)C2N(C(=O)N3N2C(=O)N(C3C4=CC=CC=C4)CCCCCCN=C=O)CCCCCCN=C=O
InChI
InChI=1S/C30H36N6O4/c37-23-31-19-11-1-3-13-21-33-27(25-15-7-5-8-16-25)35-30(40)34(22-14-4-2-12-20-32-24-38)28(36(35)29(33)39)26-17-9-6-10-18-26/h5-10,15-18,27-28H,1-4,11-14,19-22H2
InChIKey
QRTFPCQLDITABX-UHFFFAOYSA-N
Compound name
2,6-bis(6-isocyanatohexyl)-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.2798 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.28708 234.4
[M+Na]+ 567.26902 238.0
[M-H]- 543.27252 241.2
[M+NH4]+ 562.31362 238.6
[M+K]+ 583.24296 230.7
[M+H-H2O]+ 527.27706 221.0
[M+HCOO]- 589.27800 252.7
[M+CH3COO]- 603.29365 258.6
[M+Na-2H]- 565.25447 229.3
[M]+ 544.27925 239.8
[M]- 544.28035 239.8
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.