CID 3021893

3-pyrazolecarboxylic acid, 4-amino-1-methyl-5-phenyl-

Structural Information

Molecular Formula
C11H11N3O2
SMILES
CN1C(=C(C(=N1)C(=O)O)N)C2=CC=CC=C2
InChI
InChI=1S/C11H11N3O2/c1-14-10(7-5-3-2-4-6-7)8(12)9(13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)
InChIKey
WHJRNKNQPITWBI-UHFFFAOYSA-N
Compound name
4-amino-1-methyl-5-phenylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.08513 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.09241 147.4
[M+Na]+ 240.07435 159.1
[M+NH4]+ 235.11895 154.0
[M+K]+ 256.04829 156.4
[M-H]- 216.07785 149.2
[M+Na-2H]- 238.05980 153.6
[M]+ 217.08458 149.3
[M]- 217.08568 149.3
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.