CID 140079

3-amino-4-bromopyrazole

Structural Information

Molecular Formula
C3H4BrN3
SMILES
C1=NNC(=C1Br)N
InChI
InChI=1S/C3H4BrN3/c4-2-1-6-7-3(2)5/h1H,(H3,5,6,7)
InChIKey
OELYMZVJDKSMOJ-UHFFFAOYSA-N
Compound name
4-bromo-1H-pyrazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

460
Patents

160.95886 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.966136 122.6
[M+Na]+ 183.948078 135.4
[M-H]- 159.951584 125.2
[M+NH4]+ 178.992683 145.0
[M+K]+ 199.922018 124.3
[M+H-H2O]+ 143.956120 121.9
[M+HCOO]- 205.957061 143.8
[M+CH3COO]- 219.972711 172.6
[M+Na-2H]- 181.933526 130.7
[M]+ 160.95831142 137.5
[M]- 160.95940858 137.5
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