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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07384 166.5
[M+Na]+ 323.05578 178.4
[M-H]- 299.05928 171.3
[M+NH4]+ 318.10038 182.4
[M+K]+ 339.02972 171.5
[M+H-H2O]+ 283.06382 158.8
[M+HCOO]- 345.06476 182.9
[M+CH3COO]- 359.08041 178.7
[M+Na-2H]- 321.04123 169.8
[M]+ 300.06601 171.7
[M]- 300.06711 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe