CID 4661613

14678-91-2

Structural Information

Molecular Formula
C11H11N3O2
SMILES
CC1=CC=CC=C1N2C(=C(C=N2)C(=O)O)N
InChI
InChI=1S/C11H11N3O2/c1-7-4-2-3-5-9(7)14-10(12)8(6-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)
InChIKey
DQZUVEPWUJIBIX-UHFFFAOYSA-N
Compound name
5-amino-1-(2-methylphenyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

217.08513 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.092406 146.6
[M+Na]+ 240.074348 155.8
[M-H]- 216.077854 150.0
[M+NH4]+ 235.118953 163.2
[M+K]+ 256.048288 152.2
[M+H-H2O]+ 200.082390 138.8
[M+HCOO]- 262.083331 168.7
[M+CH3COO]- 276.098981 187.7
[M+Na-2H]- 238.059796 149.4
[M]+ 217.08458142 145.6
[M]- 217.08567858 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