CID 68675

Xinidamine

Structural Information

Molecular Formula
C17H16N2O2
SMILES
CC1=CC(=C(C=C1)CN2C3=CC=CC=C3C(=N2)C(=O)O)C
InChI
InChI=1S/C17H16N2O2/c1-11-7-8-13(12(2)9-11)10-19-15-6-4-3-5-14(15)16(18-19)17(20)21/h3-9H,10H2,1-2H3,(H,20,21)
InChIKey
WHWIXTDKNBCRAS-UHFFFAOYSA-N
Compound name
1-[(2,4-dimethylphenyl)methyl]indazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

280.1212 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.128476 164.7
[M+Na]+ 303.110418 175.4
[M-H]- 279.113924 169.7
[M+NH4]+ 298.155023 180.6
[M+K]+ 319.084358 169.9
[M+H-H2O]+ 263.118460 156.5
[M+HCOO]- 325.119401 185.5
[M+CH3COO]- 339.135051 177.0
[M+Na-2H]- 301.095866 168.0
[M]+ 280.12065142 168.1
[M]- 280.12174858 168.1
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

No patent data available for this compound.