CID 82036455

25888-04-4

Structural Information

Molecular Formula
C17H15NO3
SMILES
CC1=CC=C(C=C1)N2C(=C(C3=C2C=CC(=C3)O)C(=O)O)C
InChI
InChI=1S/C17H15NO3/c1-10-3-5-12(6-4-10)18-11(2)16(17(20)21)14-9-13(19)7-8-15(14)18/h3-9,19H,1-2H3,(H,20,21)
InChIKey
FGDKFRLSSBVEJH-UHFFFAOYSA-N
Compound name
5-hydroxy-2-methyl-1-(4-methylphenyl)indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1052 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11248 164.1
[M+Na]+ 304.09442 179.1
[M+NH4]+ 299.13902 171.7
[M+K]+ 320.06836 174.4
[M-H]- 280.09792 167.1
[M+Na-2H]- 302.07987 170.8
[M]+ 281.10465 167.1
[M]- 281.10575 167.1
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.