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]+ 197.96614 123.4
[M+Na]+ 219.94808 137.4
[M-H]- 195.95158 125.4
[M+NH4]+ 214.99268 141.6
[M+K]+ 235.92202 126.8
[M+H-H2O]+ 179.95612 115.8
[M+HCOO]- 241.95706 142.7
[M+CH3COO]- 255.97271 192.7
[M+Na-2H]- 217.93353 133.3
[M]+ 196.95831 135.4
[M]- 196.95941 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