CID 52908252

2-bromo-1-(1,3-dimethyl-1h-pyrazol-4-yl)ethan-1-one

Structural Information

Molecular Formula
C7H9BrN2O
SMILES
CC1=NN(C=C1C(=O)CBr)C
InChI
InChI=1S/C7H9BrN2O/c1-5-6(7(11)3-8)4-10(2)9-5/h4H,3H2,1-2H3
InChIKey
ZWFRPARVZXQLOV-UHFFFAOYSA-N
Compound name
2-bromo-1-(1,3-dimethylpyrazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

215.98982 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.997096 136.9
[M+Na]+ 238.979038 150.3
[M-H]- 214.982544 141.4
[M+NH4]+ 234.023643 158.8
[M+K]+ 254.952978 140.2
[M+H-H2O]+ 198.987080 136.5
[M+HCOO]- 260.988021 157.4
[M+CH3COO]- 275.003671 185.4
[M+Na-2H]- 236.964486 142.5
[M]+ 215.98927142 157.2
[M]- 215.99036858 157.2
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

patents stripe