CID 54728

M.g. 18860

Structural Information

Molecular Formula
C17H16N2O2
SMILES
CCC(C1=CC=C(C=C1)N2C=C3C=CC=CC3=N2)C(=O)O
InChI
InChI=1S/C17H16N2O2/c1-2-15(17(20)21)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)18-19/h3-11,15H,2H2,1H3,(H,20,21)
InChIKey
BYPWHDXMNNOMGT-UHFFFAOYSA-N
Compound name
2-(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

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12848 164.6
[M+Na]+ 303.11042 173.0
[M-H]- 279.11392 168.8
[M+NH4]+ 298.15502 179.7
[M+K]+ 319.08436 168.1
[M+H-H2O]+ 263.11846 156.0
[M+HCOO]- 325.11940 184.3
[M+CH3COO]- 339.13505 176.0
[M+Na-2H]- 301.09587 168.1
[M]+ 280.12065 166.5
[M]- 280.12175 166.5
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.