CID 68679

Tolnidamine

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂O₂

SMILES

CC1=C(C=CC(=C1)Cl)CN2C3=CC=CC=C3C(=N2)C(=O)O

InChI

InChI=1S/C16H13ClN2O2/c1-10-8-12(17)7-6-11(10)9-19-14-5-3-2-4-13(14)15(18-19)16(20)21/h2-8H,9H2,1H3,(H,20,21)

InChIKey

IWKDFIXLGQOEKD-UHFFFAOYSA-N

Compound name

1-[(4-chloro-2-methylphenyl)methyl]indazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 95
Patents: 300.06656 Da
Monoisotopic Mass: 4.0
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]+	301.07384	166.4
[M+Na]+	323.05578	182.9
[M+NH4]+	318.10038	174.5
[M+K]+	339.02972	176.6
[M-H]-	299.05928	169.5
[M+Na-2H]-	321.04123	174.2
[M]+	300.06601	170.0
[M]-	300.06711	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe