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]+ 136.050536 122.1
[M+Na]+ 158.032478 133.1
[M-H]- 134.035984 122.7
[M+NH4]+ 153.077083 139.1
[M+K]+ 174.006418 131.2
[M+H-H2O]+ 118.040520 108.3
[M+HCOO]- 180.041461 141.6
[M+CH3COO]- 194.057111 184.5
[M+Na-2H]- 156.017926 130.6
[M]+ 135.04271142 117.6
[M]- 135.04380858 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.