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
2
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

literature stripe

Patent stripe

patents stripe