CID 853670

53101-95-4

Structural Information

Molecular Formula
C13H13N3O
SMILES
C1=CC=C(C=C1)NC(=O)NCC2=CN=CC=C2
InChI
InChI=1S/C13H13N3O/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h1-9H,10H2,(H2,15,16,17)
InChIKey
DAQORUWIEXJXFU-UHFFFAOYSA-N
Compound name
1-phenyl-3-(pyridin-3-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

22
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

literature stripe

Patent stripe

patents stripe