CID 84717832

5-bromo-1-methyl-1h-pyrazol-3-ol

Structural Information

Molecular Formula
C4H5BrN2O
SMILES
CN1C(=CC(=O)N1)Br
InChI
InChI=1S/C4H5BrN2O/c1-7-3(5)2-4(8)6-7/h2H,1H3,(H,6,8)
InChIKey
IPAWXSWZAALUKG-UHFFFAOYSA-N
Compound name
3-bromo-2-methyl-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.95853 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.965806 124.2
[M+Na]+ 198.947748 138.7
[M-H]- 174.951254 127.7
[M+NH4]+ 193.992353 147.0
[M+K]+ 214.921688 128.0
[M+H-H2O]+ 158.955790 124.5
[M+HCOO]- 220.956731 145.2
[M+CH3COO]- 234.972381 173.7
[M+Na-2H]- 196.933196 131.9
[M]+ 175.95798142 142.3
[M]- 175.95907858 142.3
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

No patent data available for this compound.