CID 13303389

4-amino-5-(o-chlorophenyl)-3-pyrazolecarboxylic acid ethyl ester hydrochloride

Structural Information

Molecular Formula
C12H12ClN3O2
SMILES
CCOC(=O)C1=C(C(=NN1)C2=CC=CC=C2Cl)N
InChI
InChI=1S/C12H12ClN3O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-5-3-4-6-8(7)13/h3-6H,2,14H2,1H3,(H,15,16)
InChIKey
YBOIMFAIMQBYSV-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3-(2-chlorophenyl)-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0618 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.06908 158.0
[M+Na]+ 288.05102 167.4
[M-H]- 264.05452 160.9
[M+NH4]+ 283.09562 173.5
[M+K]+ 304.02496 161.9
[M+H-H2O]+ 248.05906 150.4
[M+HCOO]- 310.06000 175.0
[M+CH3COO]- 324.07565 193.8
[M+Na-2H]- 286.03647 159.6
[M]+ 265.06125 159.2
[M]- 265.06235 159.2
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

No patent data available for this compound.