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 163.1
[M+Na]+ 304.09442 174.1
[M-H]- 280.09792 168.6
[M+NH4]+ 299.13902 179.9
[M+K]+ 320.06836 168.8
[M+H-H2O]+ 264.10246 156.4
[M+HCOO]- 326.10340 183.9
[M+CH3COO]- 340.11905 198.2
[M+Na-2H]- 302.07987 165.4
[M]+ 281.10465 166.1
[M]- 281.10575 166.1
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.