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]+ 260.05290 150.1
[M+Na]+ 282.03484 161.2
[M-H]- 258.03834 148.1
[M+NH4]+ 277.07944 167.6
[M+K]+ 298.00878 156.9
[M+H-H2O]+ 242.04288 142.4
[M+HCOO]- 304.04382 166.7
[M+CH3COO]- 318.05947 189.6
[M+Na-2H]- 280.02029 153.9
[M]+ 259.04507 148.7
[M]- 259.04617 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.