CID 118393717

2-chloro-5-fluoropyrimidine-4-carbonitrile

Structural Information

Molecular Formula
C5HClFN3
SMILES
C1=C(C(=NC(=N1)Cl)C#N)F
InChI
InChI=1S/C5HClFN3/c6-5-9-2-3(7)4(1-8)10-5/h2H
InChIKey
JNCHSFNMCYPZKV-UHFFFAOYSA-N
Compound name
2-chloro-5-fluoropyrimidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

156.9843 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.99158 120.8
[M+Na]+ 179.97352 133.5
[M-H]- 155.97702 120.3
[M+NH4]+ 175.01812 138.0
[M+K]+ 195.94746 129.8
[M+H-H2O]+ 139.98156 107.3
[M+HCOO]- 201.98250 135.1
[M+CH3COO]- 215.99815 187.6
[M+Na-2H]- 177.95897 128.4
[M]+ 156.98375 116.3
[M]- 156.98485 116.3
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

patents stripe