CID 734408

53102-00-4

Structural Information

Molecular Formula
C13H11Cl2N3O
SMILES
C1=CC(=CN=C1)CNC(=O)NC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H11Cl2N3O/c14-11-4-3-10(6-12(11)15)18-13(19)17-8-9-2-1-5-16-7-9/h1-7H,8H2,(H2,17,18,19)
InChIKey
GIZKRKBHSIQFND-UHFFFAOYSA-N
Compound name
1-(3,4-dichlorophenyl)-3-(pyridin-3-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

295.02792 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.03520 163.2
[M+Na]+ 318.01714 171.6
[M-H]- 294.02064 167.9
[M+NH4]+ 313.06174 177.9
[M+K]+ 333.99108 165.1
[M+H-H2O]+ 278.02518 156.0
[M+HCOO]- 340.02612 178.3
[M+CH3COO]- 354.04177 202.6
[M+Na-2H]- 316.00259 168.7
[M]+ 295.02737 165.3
[M]- 295.02847 165.3
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

No patent data available for this compound.