CID 82491727

5-ethyl-3-methyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C12H13NO2
SMILES
CCC1=CC2=C(C=C1)NC(=C2C)C(=O)O
InChI
InChI=1S/C12H13NO2/c1-3-8-4-5-10-9(6-8)7(2)11(13-10)12(14)15/h4-6,13H,3H2,1-2H3,(H,14,15)
InChIKey
BXAQLLMOSHMXCP-UHFFFAOYSA-N
Compound name
5-ethyl-3-methyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.09464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.101916 143.4
[M+Na]+ 226.083858 153.7
[M-H]- 202.087364 145.0
[M+NH4]+ 221.128463 163.4
[M+K]+ 242.057798 149.3
[M+H-H2O]+ 186.091900 137.9
[M+HCOO]- 248.092841 164.3
[M+CH3COO]- 262.108491 182.5
[M+Na-2H]- 224.069306 147.4
[M]+ 203.09409142 144.9
[M]- 203.09518858 144.9
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.