CID 161693

31107-36-5

Structural Information

Molecular Formula
C44H30N6O4
SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)N=C3N(C(=O)N3C4=CC=C(C=C4)CC5=CC=C(C=C5)N=C=O)C6=CC=C(C=C6)CC7=CC=C(C=C7)N=C=O)N=C=O
InChI
InChI=1S/C44H30N6O4/c51-28-45-37-13-1-31(2-14-37)25-34-7-19-40(20-8-34)48-43-49(41-21-9-35(10-22-41)26-32-3-15-38(16-4-32)46-29-52)44(54)50(43)42-23-11-36(12-24-42)27-33-5-17-39(18-6-33)47-30-53/h1-24H,25-27H2
InChIKey
NFAVIZJKOVSCKV-UHFFFAOYSA-N
Compound name
1,3-bis[4-[(4-isocyanatophenyl)methyl]phenyl]-4-[4-[(4-isocyanatophenyl)methyl]phenyl]imino-1,3-diazetidin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

706.23285 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.24013 276.2
[M+Na]+ 729.22207 290.3
[M+NH4]+ 724.26667 275.9
[M+K]+ 745.19601 278.5
[M-H]- 705.22557 288.0
[M+Na-2H]- 727.20752 288.0
[M]+ 706.23230 280.5
[M]- 706.23340 280.5
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