CID 19950

1,3,5-tris(6-isocyanatohexyl)biuret

Structural Information

Molecular Formula
C23H38N6O5
SMILES
C(CCCN=C=O)CCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O
InChI
InChI=1S/C23H38N6O5/c30-19-24-13-7-1-3-10-16-27-22(33)29(18-12-6-5-9-15-26-21-32)23(34)28-17-11-4-2-8-14-25-20-31/h1-18H2,(H,27,33)(H,28,34)
InChIKey
QKOWXXDOHMJOMQ-UHFFFAOYSA-N
Compound name
1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

4439
Patents

478.29037 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.29765 248.8
[M+Na]+ 501.27959 269.5
[M-H]- 477.28309 259.2
[M+NH4]+ 496.32419 258.5
[M+K]+ 517.25353 257.0
[M+H-H2O]+ 461.28763 250.0
[M+HCOO]- 523.28857 256.3
[M+CH3COO]- 537.30422 259.5
[M+Na-2H]- 499.26504 240.7
[M]+ 478.28982 239.3
[M]- 478.29092 239.3
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