CID 53407910

4-bromopyrimidine-2-carbonitrile

Structural Information

Molecular Formula
C5H2BrN3
SMILES
C1=CN=C(N=C1Br)C#N
InChI
InChI=1S/C5H2BrN3/c6-4-1-2-8-5(3-7)9-4/h1-2H
InChIKey
IPBOWNBJKYDXQB-UHFFFAOYSA-N
Compound name
4-bromopyrimidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

182.9432 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.95048 119.5
[M+Na]+ 205.93242 133.8
[M-H]- 181.93592 121.6
[M+NH4]+ 200.97702 138.1
[M+K]+ 221.90636 123.5
[M+H-H2O]+ 165.94046 112.0
[M+HCOO]- 227.94140 139.0
[M+CH3COO]- 241.95705 190.2
[M+Na-2H]- 203.91787 129.8
[M]+ 182.94265 131.2
[M]- 182.94375 131.2
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