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 166.1
[M+Na]+ 332.00052 168.1
[M+NH4]+ 327.04512 168.8
[M+K]+ 347.97446 170.3
[M-H]- 308.00402 166.2
[M+Na-2H]- 329.98597 168.2
[M]+ 309.01075 165.0
[M]- 309.01185 165.0
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.