CID 54727

M.g. 18832

Structural Information

Molecular Formula
C17H16N2O2
SMILES
C1=CC2=CN(N=C2C=C1)C3=CC=C(C=C3)CCCC(=O)O
InChI
InChI=1S/C17H16N2O2/c20-17(21)7-3-4-13-8-10-15(11-9-13)19-12-14-5-1-2-6-16(14)18-19/h1-2,5-6,8-12H,3-4,7H2,(H,20,21)
InChIKey
LECCZCBNLMZUNA-UHFFFAOYSA-N
Compound name
4-(4-indazol-2-ylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1212 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.128476 164.5
[M+Na]+ 303.110418 173.3
[M-H]- 279.113924 168.5
[M+NH4]+ 298.155023 179.7
[M+K]+ 319.084358 167.7
[M+H-H2O]+ 263.118460 155.7
[M+HCOO]- 325.119401 185.2
[M+CH3COO]- 339.135051 176.0
[M+Na-2H]- 301.095866 169.1
[M]+ 280.12065142 167.0
[M]- 280.12174858 167.0
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.