CID 14169572

2-(pyrimidin-4-yl)acetonitrile

Structural Information

Molecular Formula
C6H5N3
SMILES
C1=CN=CN=C1CC#N
InChI
InChI=1S/C6H5N3/c7-3-1-6-2-4-8-5-9-6/h2,4-5H,1H2
InChIKey
SHHGMESNVFQZIV-UHFFFAOYSA-N
Compound name
2-pyrimidin-4-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

119.04835 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.05563 119.4
[M+Na]+ 142.03757 129.5
[M-H]- 118.04107 119.6
[M+NH4]+ 137.08217 136.8
[M+K]+ 158.01151 127.5
[M+H-H2O]+ 102.04561 105.6
[M+HCOO]- 164.04655 138.5
[M+CH3COO]- 178.06220 182.5
[M+Na-2H]- 140.02302 128.8
[M]+ 119.04780 114.0
[M]- 119.04890 114.0
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