CID 17853280

240802-59-9

Structural Information

Molecular Formula
C11H7N3O2
SMILES
C1=CC=C(C(=C1)C#N)OC2=CC(=O)NC=N2
InChI
InChI=1S/C11H7N3O2/c12-6-8-3-1-2-4-9(8)16-11-5-10(15)13-7-14-11/h1-5,7H,(H,13,14,15)
InChIKey
AEPJWPTWMHUKLG-UHFFFAOYSA-N
Compound name
2-[(6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

17
Patents

213.05383 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.06111 145.5
[M+Na]+ 236.04305 156.4
[M-H]- 212.04655 147.1
[M+NH4]+ 231.08765 158.6
[M+K]+ 252.01699 151.3
[M+H-H2O]+ 196.05109 130.4
[M+HCOO]- 258.05203 163.3
[M+CH3COO]- 272.06768 156.2
[M+Na-2H]- 234.02850 152.2
[M]+ 213.05328 139.9
[M]- 213.05438 139.9
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