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: 1
Patents: 217.08513 Da
Monoisotopic Mass: 2.0
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]+	218.09241	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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe