CID 54593544

3-bromo-1-(1-methyl-1h-pyrazol-4-yl)piperidin-2-one

Structural Information

Molecular Formula
C9H12BrN3O
SMILES
CN1C=C(C=N1)N2CCCC(C2=O)Br
InChI
InChI=1S/C9H12BrN3O/c1-12-6-7(5-11-12)13-4-2-3-8(10)9(13)14/h5-6,8H,2-4H2,1H3
InChIKey
TUIXJLZBZLVTQX-UHFFFAOYSA-N
Compound name
3-bromo-1-(1-methylpyrazol-4-yl)piperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.01636 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.02364 148.5
[M+Na]+ 280.00558 160.4
[M-H]- 256.00908 154.1
[M+NH4]+ 275.05018 167.3
[M+K]+ 295.97952 149.6
[M+H-H2O]+ 240.01362 147.0
[M+HCOO]- 302.01456 165.5
[M+CH3COO]- 316.03021 190.7
[M+Na-2H]- 277.99103 152.6
[M]+ 257.01581 164.7
[M]- 257.01691 164.7
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.