CID 172742

Einecs 275-215-8

Structural Information

Molecular Formula
C31H26N6O4
SMILES
C1=CC=C(C(=C1)CC2=CC=C(C=C2)NC(=O)NC3=CC=CC(=C3)CN=C=O)NC(=O)NC4=CC=CC(=C4)CN=C=O
InChI
InChI=1S/C31H26N6O4/c38-20-32-18-23-5-3-8-27(16-23)35-30(40)34-26-13-11-22(12-14-26)15-25-7-1-2-10-29(25)37-31(41)36-28-9-4-6-24(17-28)19-33-21-39/h1-14,16-17H,15,18-19H2,(H2,34,35,40)(H2,36,37,41)
InChIKey
XLFQDVBEZHKQDT-UHFFFAOYSA-N
Compound name
1-[3-(isocyanatomethyl)phenyl]-3-[2-[[4-[[3-(isocyanatomethyl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.20154 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.20882 229.8
[M+Na]+ 569.19076 231.0
[M-H]- 545.19426 243.6
[M+NH4]+ 564.23536 232.5
[M+K]+ 585.16470 226.2
[M+H-H2O]+ 529.19880 215.4
[M+HCOO]- 591.19974 258.9
[M+CH3COO]- 605.21539 266.7
[M+Na-2H]- 567.17621 233.7
[M]+ 546.20099 229.9
[M]- 546.20209 229.9
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.