CID 13303388

1h-pyrazole-3-carboxylic acid, 4-amino-5-(3-chlorophenyl)-, ethyl ester

Structural Information

Molecular Formula
C12H12ClN3O2
SMILES
CCOC(=O)C1=C(C(=NN1)C2=CC(=CC=C2)Cl)N
InChI
InChI=1S/C12H12ClN3O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-4-3-5-8(13)6-7/h3-6H,2,14H2,1H3,(H,15,16)
InChIKey
UTVGYDBGHULXTG-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3-(3-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 157.6
[M+Na]+ 288.05102 170.0
[M+NH4]+ 283.09562 164.3
[M+K]+ 304.02496 166.0
[M-H]- 264.05452 159.4
[M+Na-2H]- 286.03647 163.6
[M]+ 265.06125 159.9
[M]- 265.06235 159.9
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.