CID 2764393

2-[4-(2-pyrimidinyloxy)phenyl]acetonitrile

Structural Information

Molecular Formula
C12H9N3O
SMILES
C1=CN=C(N=C1)OC2=CC=C(C=C2)CC#N
InChI
InChI=1S/C12H9N3O/c13-7-6-10-2-4-11(5-3-10)16-12-14-8-1-9-15-12/h1-5,8-9H,6H2
InChIKey
VGLKSOKLHZULPY-UHFFFAOYSA-N
Compound name
2-(4-pyrimidin-2-yloxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

211.07455 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.081826 144.8
[M+Na]+ 234.063768 154.8
[M-H]- 210.067274 147.0
[M+NH4]+ 229.108373 158.4
[M+K]+ 250.037708 150.0
[M+H-H2O]+ 194.071810 129.1
[M+HCOO]- 256.072751 163.3
[M+CH3COO]- 270.088401 155.6
[M+Na-2H]- 232.049216 152.4
[M]+ 211.07400142 140.2
[M]- 211.07509858 140.2
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