CID 172729

Einecs 275-194-5

Structural Information

Molecular Formula
C22H20N4O2
SMILES
C1=CC=C(C(=C1)CC2=CC=CC=C2NC(=O)NC3=CC=CC(=C3)CN=C=O)N
InChI
InChI=1S/C22H20N4O2/c23-20-10-3-1-7-17(20)13-18-8-2-4-11-21(18)26-22(28)25-19-9-5-6-16(12-19)14-24-15-27/h1-12H,13-14,23H2,(H2,25,26,28)
InChIKey
CKWIAEWNNDEZAH-UHFFFAOYSA-N
Compound name
1-[2-[(2-aminophenyl)methyl]phenyl]-3-[3-(isocyanatomethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.15863 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16591 188.7
[M+Na]+ 395.14785 193.4
[M-H]- 371.15135 199.0
[M+NH4]+ 390.19245 199.4
[M+K]+ 411.12179 187.9
[M+H-H2O]+ 355.15589 177.8
[M+HCOO]- 417.15683 216.4
[M+CH3COO]- 431.17248 228.5
[M+Na-2H]- 393.13330 193.1
[M]+ 372.15808 187.0
[M]- 372.15918 187.0
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.