CID 134347008

5-(bromomethyl)pyrimidine-2-carbonitrile

Structural Information

Molecular Formula
C6H4BrN3
SMILES
C1=C(C=NC(=N1)C#N)CBr
InChI
InChI=1S/C6H4BrN3/c7-1-5-3-9-6(2-8)10-4-5/h3-4H,1H2
InChIKey
IUACZWUXZJEVFK-UHFFFAOYSA-N
Compound name
5-(bromomethyl)pyrimidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

196.95886 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.966136 123.4
[M+Na]+ 219.948078 137.4
[M-H]- 195.951584 125.4
[M+NH4]+ 214.992683 141.6
[M+K]+ 235.922018 126.8
[M+H-H2O]+ 179.956120 115.8
[M+HCOO]- 241.957061 142.7
[M+CH3COO]- 255.972711 192.7
[M+Na-2H]- 217.933526 133.3
[M]+ 196.95831142 135.4
[M]- 196.95940858 135.4
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