CID 54595897

3-bromo-1-(1,3-dimethyl-1h-pyrazol-5-yl)pyrrolidin-2-one

Structural Information

Molecular Formula
C9H12BrN3O
SMILES
CC1=NN(C(=C1)N2CCC(C2=O)Br)C
InChI
InChI=1S/C9H12BrN3O/c1-6-5-8(12(2)11-6)13-4-3-7(10)9(13)14/h5,7H,3-4H2,1-2H3
InChIKey
DMZWYOYWPUILAC-UHFFFAOYSA-N
Compound name
3-bromo-1-(2,5-dimethylpyrazol-3-yl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.01636 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.02364 159.3
[M+Na]+ 280.00558 161.2
[M+NH4]+ 275.05018 162.8
[M+K]+ 295.97952 164.5
[M-H]- 256.00908 158.6
[M+Na-2H]- 277.99103 159.9
[M]+ 257.01581 158.0
[M]- 257.01691 158.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.