CID 853198

53101-94-3

Structural Information

Molecular Formula
C13H13N3O
SMILES
C1=CC=C(C=C1)NC(=O)NCC2=CC=CC=N2
InChI
InChI=1S/C13H13N3O/c17-13(16-11-6-2-1-3-7-11)15-10-12-8-4-5-9-14-12/h1-9H,10H2,(H2,15,16,17)
InChIKey
VPUGNBWVJHYAQX-UHFFFAOYSA-N
Compound name
1-phenyl-3-(pyridin-2-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

227.10587 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.11315 149.6
[M+Na]+ 250.09509 155.0
[M-H]- 226.09859 154.6
[M+NH4]+ 245.13969 165.1
[M+K]+ 266.06903 151.4
[M+H-H2O]+ 210.10313 140.7
[M+HCOO]- 272.10407 174.5
[M+CH3COO]- 286.11972 192.2
[M+Na-2H]- 248.08054 158.0
[M]+ 227.10532 147.3
[M]- 227.10642 147.3
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.