CID 4605409

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

Structural Information

Molecular Formula
C13H13BrN2O2
SMILES
CCOC(=O)C1=CC(=NN1C)C2=CC=C(C=C2)Br
InChI
InChI=1S/C13H13BrN2O2/c1-3-18-13(17)12-8-11(15-16(12)2)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3
InChIKey
NNFCYDDVLOLQCT-UHFFFAOYSA-N
Compound name
ethyl 5-(4-bromophenyl)-2-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

308.01605 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.02333 160.5
[M+Na]+ 331.00527 173.1
[M-H]- 307.00877 167.9
[M+NH4]+ 326.04987 178.7
[M+K]+ 346.97921 162.0
[M+H-H2O]+ 291.01331 159.0
[M+HCOO]- 353.01425 180.7
[M+CH3COO]- 367.02990 200.3
[M+Na-2H]- 328.99072 164.4
[M]+ 308.01550 182.2
[M]- 308.01660 182.2
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