CID 45087635

218921-35-8

Structural Information

Molecular Formula
C6H5N3O
SMILES
C1=CN=CN(C1=O)CC#N
InChI
InChI=1S/C6H5N3O/c7-2-4-9-5-8-3-1-6(9)10/h1,3,5H,4H2
InChIKey
KSBJZNSAJHJXSR-UHFFFAOYSA-N
Compound name
2-(6-oxopyrimidin-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

135.04326 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.05054 122.1
[M+Na]+ 158.03248 133.1
[M-H]- 134.03598 122.7
[M+NH4]+ 153.07708 139.1
[M+K]+ 174.00642 131.2
[M+H-H2O]+ 118.04052 108.3
[M+HCOO]- 180.04146 141.6
[M+CH3COO]- 194.05711 184.5
[M+Na-2H]- 156.01793 130.6
[M]+ 135.04271 117.6
[M]- 135.04381 117.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.