CID 3020159

1,3-bis(4-pyridylmethyl)urea

Structural Information

Molecular Formula
C13H14N4O
SMILES
C1=CN=CC=C1CNC(=O)NCC2=CC=NC=C2
InChI
InChI=1S/C13H14N4O/c18-13(16-9-11-1-5-14-6-2-11)17-10-12-3-7-15-8-4-12/h1-8H,9-10H2,(H2,16,17,18)
InChIKey
OKASJGXMIDPYIG-UHFFFAOYSA-N
Compound name
1,3-bis(pyridin-4-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

242.11676 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.124036 153.7
[M+Na]+ 265.105978 159.1
[M-H]- 241.109484 157.3
[M+NH4]+ 260.150583 167.2
[M+K]+ 281.079918 155.3
[M+H-H2O]+ 225.114020 143.9
[M+HCOO]- 287.114961 177.3
[M+CH3COO]- 301.130611 195.0
[M+Na-2H]- 263.091426 162.4
[M]+ 242.11621142 151.9
[M]- 242.11730858 151.9
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