CID 82392080

3-bromopyrazolo[1,5-a]pyrimidine-6-carbonitrile

Structural Information

Molecular Formula
C7H3BrN4
SMILES
C1=C(C=NC2=C(C=NN21)Br)C#N
InChI
InChI=1S/C7H3BrN4/c8-6-3-11-12-4-5(1-9)2-10-7(6)12/h2-4H
InChIKey
DVWYWNOKILBICA-UHFFFAOYSA-N
Compound name
3-bromopyrazolo[1,5-a]pyrimidine-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

221.95412 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.961396 131.0
[M+Na]+ 244.943338 147.5
[M-H]- 220.946844 132.7
[M+NH4]+ 239.987943 149.7
[M+K]+ 260.917278 135.5
[M+H-H2O]+ 204.951380 122.6
[M+HCOO]- 266.952321 150.4
[M+CH3COO]- 280.967971 145.1
[M+Na-2H]- 242.928786 140.4
[M]+ 221.95357142 144.6
[M]- 221.95466858 144.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe