CID 13303393

Chembl2234268

Structural Information

Molecular Formula
C12H12BrN3O2
SMILES
CCOC(=O)C1=C(C(=NN1)C2=CC=C(C=C2)Br)N
InChI
InChI=1S/C12H12BrN3O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-3-5-8(13)6-4-7/h3-6H,2,14H2,1H3,(H,15,16)
InChIKey
PKSWXIVVBYBVSD-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.0113 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.01858 161.0
[M+Na]+ 332.00052 172.3
[M-H]- 308.00402 166.6
[M+NH4]+ 327.04512 177.6
[M+K]+ 347.97446 160.0
[M+H-H2O]+ 292.00856 158.8
[M+HCOO]- 354.00950 180.3
[M+CH3COO]- 368.02515 199.3
[M+Na-2H]- 329.98597 164.3
[M]+ 309.01075 178.8
[M]- 309.01185 178.8
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.