CID 139022778

2344678-24-4

Structural Information

Molecular Formula
C8H11BrN2O2
SMILES
CC1=CC(=NN1CCBr)C(=O)OC
InChI
InChI=1S/C8H11BrN2O2/c1-6-5-7(8(12)13-2)10-11(6)4-3-9/h5H,3-4H2,1-2H3
InChIKey
WZDCZQVDMKPUCC-UHFFFAOYSA-N
Compound name
methyl 1-(2-bromoethyl)-5-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.0004 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.00768 144.2
[M+Na]+ 268.98962 157.1
[M-H]- 244.99312 148.5
[M+NH4]+ 264.03422 164.9
[M+K]+ 284.96356 147.2
[M+H-H2O]+ 228.99766 143.5
[M+HCOO]- 290.99860 164.6
[M+CH3COO]- 305.01425 189.4
[M+Na-2H]- 266.97507 149.2
[M]+ 245.99985 166.1
[M]- 246.00095 166.1
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.