CID 4049186

Ethyl 1-(2-(4-bromophenyl)-2-oxoethyl)-3-methyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C15H15BrN2O3
SMILES
CCOC(=O)C1=CC(=NN1CC(=O)C2=CC=C(C=C2)Br)C
InChI
InChI=1S/C15H15BrN2O3/c1-3-21-15(20)13-8-10(2)17-18(13)9-14(19)11-4-6-12(16)7-5-11/h4-8H,3,9H2,1-2H3
InChIKey
QFQOMRBTOZLPOL-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

350.0266 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.033876 170.8
[M+Na]+ 373.015818 182.2
[M-H]- 349.019324 178.0
[M+NH4]+ 368.060423 187.1
[M+K]+ 388.989758 171.2
[M+H-H2O]+ 333.023860 168.9
[M+HCOO]- 395.024801 189.7
[M+CH3COO]- 409.040451 207.8
[M+Na-2H]- 371.001266 172.7
[M]+ 350.02605142 193.2
[M]- 350.02714858 193.2
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