CID 125454075

3-methyl-5-(trifluoromethoxy)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C11H8F3NO3
SMILES
CC1=C(NC2=C1C=C(C=C2)OC(F)(F)F)C(=O)O
InChI
InChI=1S/C11H8F3NO3/c1-5-7-4-6(18-11(12,13)14)2-3-8(7)15-9(5)10(16)17/h2-4,15H,1H3,(H,16,17)
InChIKey
RRPHIUPZNCEGNX-UHFFFAOYSA-N
Compound name
3-methyl-5-(trifluoromethoxy)-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.04562 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.052896 150.1
[M+Na]+ 282.034838 161.2
[M-H]- 258.038344 148.1
[M+NH4]+ 277.079443 167.6
[M+K]+ 298.008778 156.9
[M+H-H2O]+ 242.042880 142.4
[M+HCOO]- 304.043821 166.7
[M+CH3COO]- 318.059471 189.6
[M+Na-2H]- 280.020286 153.9
[M]+ 259.04507142 148.7
[M]- 259.04616858 148.7
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.