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]+ 351.03388 170.8
[M+Na]+ 373.01582 182.2
[M-H]- 349.01932 178.0
[M+NH4]+ 368.06042 187.1
[M+K]+ 388.98976 171.2
[M+H-H2O]+ 333.02386 168.9
[M+HCOO]- 395.02480 189.7
[M+CH3COO]- 409.04045 207.8
[M+Na-2H]- 371.00127 172.7
[M]+ 350.02605 193.2
[M]- 350.02715 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