CID 11587974

Ethyl 3-bromo-1-(3-chloropyridin-2-yl)-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C11H9BrClN3O2
SMILES
CCOC(=O)C1=CC(=NN1C2=C(C=CC=N2)Cl)Br
InChI
InChI=1S/C11H9BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-6H,2H2,1H3
InChIKey
FQMUOIZSRNYHTL-UHFFFAOYSA-N
Compound name
ethyl 5-bromo-2-(3-chloropyridin-2-yl)pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

184
Patents

328.95667 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.96395 158.4
[M+Na]+ 351.94589 172.7
[M-H]- 327.94939 164.7
[M+NH4]+ 346.99049 175.4
[M+K]+ 367.91983 160.2
[M+H-H2O]+ 311.95393 156.8
[M+HCOO]- 373.95487 173.6
[M+CH3COO]- 387.97052 200.8
[M+Na-2H]- 349.93134 163.2
[M]+ 328.95612 181.6
[M]- 328.95722 181.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe