CID 594319

2845-78-5

Structural Information

Molecular Formula
C9H8BrN3
SMILES
C1=CC=C(C=C1)C2=C(C(=NN2)N)Br
InChI
InChI=1S/C9H8BrN3/c10-7-8(12-13-9(7)11)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13)
InChIKey
QTNVXMOPTHGCII-UHFFFAOYSA-N
Compound name
4-bromo-5-phenyl-1H-pyrazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

78
Patents

236.99016 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.99744 142.6
[M+Na]+ 259.97938 154.9
[M-H]- 235.98288 148.3
[M+NH4]+ 255.02398 162.2
[M+K]+ 275.95332 142.2
[M+H-H2O]+ 219.98742 141.3
[M+HCOO]- 281.98836 163.5
[M+CH3COO]- 296.00401 157.2
[M+Na-2H]- 257.96483 149.4
[M]+ 236.98961 157.9
[M]- 236.99071 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