CID 13446789

57861-20-8

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂

SMILES

CC1=C(C(=NN1)NC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C11H11N3O2/c1-7-9(11(15)16)10(14-13-7)12-8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)(H2,12,13,14)

InChIKey

KUVGVYIZXUNKKJ-UHFFFAOYSA-N

Compound name

3-anilino-5-methyl-1H-pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 217.08513 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	218.092406	146.3
[M+Na]+	240.074348	154.1
[M-H]-	216.077854	148.5
[M+NH4]+	235.118953	162.2
[M+K]+	256.048288	150.0
[M+H-H2O]+	200.082390	138.5
[M+HCOO]-	262.083331	167.6
[M+CH3COO]-	276.098981	184.6
[M+Na-2H]-	238.059796	150.5
[M]+	217.08458142	144.1
[M]-	217.08567858	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe