CID 17390115

57999-08-3

Structural Information

Molecular Formula
C9H8BrN3
SMILES
C1=CC(=CC=C1C2=C(NN=C2)N)Br
InChI
InChI=1S/C9H8BrN3/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,(H3,11,12,13)
InChIKey
ABKUXQSVMWMABM-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-1H-pyrazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

236.99016 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.997436 142.6
[M+Na]+ 259.979378 154.9
[M-H]- 235.982884 148.3
[M+NH4]+ 255.023983 162.2
[M+K]+ 275.953318 142.2
[M+H-H2O]+ 219.987420 141.3
[M+HCOO]- 281.988361 163.5
[M+CH3COO]- 296.004011 157.2
[M+Na-2H]- 257.964826 149.4
[M]+ 236.98961142 157.9
[M]- 236.99070858 157.9
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