CID 4177211

1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)urea

Structural Information

Molecular Formula
C13H12ClN3O
SMILES
C1=CC(=CC=C1NC(=O)NCC2=CC=NC=C2)Cl
InChI
InChI=1S/C13H12ClN3O/c14-11-1-3-12(4-2-11)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,16,17,18)
InChIKey
ZQDCUKCRNMYBBL-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

261.0669 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.07418 157.6
[M+Na]+ 284.05612 171.5
[M+NH4]+ 279.10072 165.9
[M+K]+ 300.03006 163.5
[M-H]- 260.05962 162.5
[M+Na-2H]- 282.04157 167.4
[M]+ 261.06635 161.2
[M]- 261.06745 161.2
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