CID 4410046

1,1,3-tribenzylurea

Structural Information

Molecular Formula
C22H22N2O
SMILES
C1=CC=C(C=C1)CNC(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C22H22N2O/c25-22(23-16-19-10-4-1-5-11-19)24(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H,23,25)
InChIKey
WNNCXTWFLYJYEB-UHFFFAOYSA-N
Compound name
1,1,3-tribenzylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

330.17322 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.18050 180.4
[M+Na]+ 353.16244 183.1
[M-H]- 329.16594 190.0
[M+NH4]+ 348.20704 192.9
[M+K]+ 369.13638 178.5
[M+H-H2O]+ 313.17048 169.8
[M+HCOO]- 375.17142 205.1
[M+CH3COO]- 389.18707 215.8
[M+Na-2H]- 351.14789 185.5
[M]+ 330.17267 179.1
[M]- 330.17377 179.1
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