CID 45792116

3-(4-aminophenyl)-1-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

217.08513 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.09241 146.6
[M+Na]+ 240.07435 155.8
[M-H]- 216.07785 150.0
[M+NH4]+ 235.11895 163.2
[M+K]+ 256.04829 152.2
[M+H-H2O]+ 200.08239 138.8
[M+HCOO]- 262.08333 168.7
[M+CH3COO]- 276.09898 187.7
[M+Na-2H]- 238.05980 149.4
[M]+ 217.08458 145.6
[M]- 217.08568 145.6
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

patents stripe