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]+ 281.12848 164.5
[M+Na]+ 303.11042 173.3
[M-H]- 279.11392 168.5
[M+NH4]+ 298.15502 179.7
[M+K]+ 319.08436 167.7
[M+H-H2O]+ 263.11846 155.7
[M+HCOO]- 325.11940 185.2
[M+CH3COO]- 339.13505 176.0
[M+Na-2H]- 301.09587 169.1
[M]+ 280.12065 167.0
[M]- 280.12175 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.