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

2
Patents

261.9854 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.992676 146.7
[M+Na]+ 284.974618 161.0
[M-H]- 260.978124 150.7
[M+NH4]+ 280.019223 163.5
[M+K]+ 300.948558 148.2
[M+H-H2O]+ 244.982660 137.5
[M+HCOO]- 306.983601 166.7
[M+CH3COO]- 320.999251 159.5
[M+Na-2H]- 282.960066 151.9
[M]+ 261.98485142 157.2
[M]- 261.98594858 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