CID 757292

Ethyl 5-amino-1-(3-chlorophenyl)-1h-pyrazole-4-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

26
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 157.7
[M+Na]+ 288.05102 167.6
[M-H]- 264.05452 162.0
[M+NH4]+ 283.09562 173.9
[M+K]+ 304.02496 162.9
[M+H-H2O]+ 248.05906 149.8
[M+HCOO]- 310.06000 176.2
[M+CH3COO]- 324.07565 196.2
[M+Na-2H]- 286.03647 159.8
[M]+ 265.06125 160.7
[M]- 265.06235 160.7
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