CID 71618700

Nk-252

Structural Information

Molecular Formula
C13H11N5O3
SMILES
C1=CC=NC(=C1)CNC(=O)NC2=NN=C(O2)C3=CC=CO3
InChI
InChI=1S/C13H11N5O3/c19-12(15-8-9-4-1-2-6-14-9)16-13-18-17-11(21-13)10-5-3-7-20-10/h1-7H,8H2,(H2,15,16,18,19)
InChIKey
FNSCFQXZZNCDAI-UHFFFAOYSA-N
Compound name
1-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-3-(pyridin-2-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

14
Patents

285.08618 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.09346 159.5
[M+Na]+ 308.07540 167.6
[M-H]- 284.07890 167.9
[M+NH4]+ 303.12000 170.8
[M+K]+ 324.04934 166.6
[M+H-H2O]+ 268.08344 149.7
[M+HCOO]- 330.08438 184.5
[M+CH3COO]- 344.10003 171.8
[M+Na-2H]- 306.06085 166.2
[M]+ 285.08563 163.1
[M]- 285.08673 163.1
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