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 149.3
[M+Na]+ 280.00558 163.0
[M-H]- 256.00908 155.8
[M+NH4]+ 275.05018 170.2
[M+K]+ 295.97952 152.7
[M+H-H2O]+ 240.01362 148.4
[M+HCOO]- 302.01456 168.5
[M+CH3COO]- 316.03021 191.8
[M+Na-2H]- 277.99103 151.3
[M]+ 257.01581 167.8
[M]- 257.01691 167.8
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.