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]+ 258.023636 149.3
[M+Na]+ 280.005578 163.0
[M-H]- 256.009084 155.8
[M+NH4]+ 275.050183 170.2
[M+K]+ 295.979518 152.7
[M+H-H2O]+ 240.013620 148.4
[M+HCOO]- 302.014561 168.5
[M+CH3COO]- 316.030211 191.8
[M+Na-2H]- 277.991026 151.3
[M]+ 257.01581142 167.8
[M]- 257.01690858 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.