CID 87165

17589-24-1

Structural Information

Molecular Formula
C30H20N4O4
SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)N3C(=O)N(C3=O)C4=CC=C(C=C4)CC5=CC=C(C=C5)N=C=O)N=C=O
InChI
InChI=1S/C30H20N4O4/c35-19-31-25-9-1-21(2-10-25)17-23-5-13-27(14-6-23)33-29(37)34(30(33)38)28-15-7-24(8-16-28)18-22-3-11-26(12-4-22)32-20-36/h1-16H,17-18H2
InChIKey
ARRNPOPZVLSDGB-UHFFFAOYSA-N
Compound name
1,3-bis[4-[(4-isocyanatophenyl)methyl]phenyl]-1,3-diazetidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

500.14847 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.15575 224.0
[M+Na]+ 523.13769 229.9
[M-H]- 499.14119 238.0
[M+NH4]+ 518.18229 221.0
[M+K]+ 539.11163 226.1
[M+H-H2O]+ 483.14573 202.3
[M+HCOO]- 545.14667 246.0
[M+CH3COO]- 559.16232 252.3
[M+Na-2H]- 521.12314 224.1
[M]+ 500.14792 234.4
[M]- 500.14902 234.4
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