CID 85270

Ethyl 5-amino-1-phenyl-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C12H13N3O2
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2)N
InChI
InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3
InChIKey
AYJIUOZKKTUKKD-UHFFFAOYSA-N
Compound name
ethyl 5-amino-1-phenylpyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

225
Patents

231.10077 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.108046 150.8
[M+Na]+ 254.089988 159.1
[M-H]- 230.093494 155.0
[M+NH4]+ 249.134593 167.3
[M+K]+ 270.063928 156.1
[M+H-H2O]+ 214.098030 142.3
[M+HCOO]- 276.098971 174.1
[M+CH3COO]- 290.114621 191.2
[M+Na-2H]- 252.075436 154.2
[M]+ 231.10022142 151.5
[M]- 231.10131858 151.5
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