CID 12502261

71856-56-9

Structural Information

Molecular Formula
C10H7BrN4
SMILES
C1=CC(=CC(=C1)Br)N2C(=C(C=N2)C#N)N
InChI
InChI=1S/C10H7BrN4/c11-8-2-1-3-9(4-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
InChIKey
GTANIIIAZUVWIW-UHFFFAOYSA-N
Compound name
5-amino-1-(3-bromophenyl)pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

261.9854 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.99268 146.7
[M+Na]+ 284.97462 161.0
[M-H]- 260.97812 150.7
[M+NH4]+ 280.01922 163.5
[M+K]+ 300.94856 148.2
[M+H-H2O]+ 244.98266 137.5
[M+HCOO]- 306.98360 166.7
[M+CH3COO]- 320.99925 159.5
[M+Na-2H]- 282.96007 151.9
[M]+ 261.98485 157.2
[M]- 261.98595 157.2
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