CID 46911016

928320-12-1

Structural Information

Molecular Formula
C20H19N3O2
SMILES
C1=CC=C(C=C1)[C@@H](CO)NC(=O)NC2=CC=C(C=C2)C3=CC=NC=C3
InChI
InChI=1S/C20H19N3O2/c24-14-19(17-4-2-1-3-5-17)23-20(25)22-18-8-6-15(7-9-18)16-10-12-21-13-11-16/h1-13,19,24H,14H2,(H2,22,23,25)/t19-/m1/s1
InChIKey
WDTFYYZHMRBVHK-LJQANCHMSA-N
Compound name
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(4-pyridin-4-ylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

58
Patents

333.14774 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.15502 177.8
[M+Na]+ 356.13696 181.3
[M-H]- 332.14046 184.2
[M+NH4]+ 351.18156 187.7
[M+K]+ 372.11090 176.0
[M+H-H2O]+ 316.14500 167.4
[M+HCOO]- 378.14594 199.2
[M+CH3COO]- 392.16159 211.1
[M+Na-2H]- 354.12241 183.0
[M]+ 333.14719 174.6
[M]- 333.14829 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe