CID 901072

4-(pyrimidin-2-yloxy)benzonitrile

Structural Information

Molecular Formula
C11H7N3O
SMILES
C1=CN=C(N=C1)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C11H7N3O/c12-8-9-2-4-10(5-3-9)15-11-13-6-1-7-14-11/h1-7H
InChIKey
GJOHLRSDLHLMOW-UHFFFAOYSA-N
Compound name
4-pyrimidin-2-yloxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

197.05891 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.06619 140.9
[M+Na]+ 220.04813 151.3
[M-H]- 196.05163 143.3
[M+NH4]+ 215.09273 155.0
[M+K]+ 236.02207 146.8
[M+H-H2O]+ 180.05617 125.4
[M+HCOO]- 242.05711 159.7
[M+CH3COO]- 256.07276 152.1
[M+Na-2H]- 218.03358 148.9
[M]+ 197.05836 136.0
[M]- 197.05946 136.0
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