CID 54593552

1-methyl-5-(trifluoromethyl)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C11H8F3NO2
SMILES
CN1C2=C(C=C(C=C2)C(F)(F)F)C=C1C(=O)O
InChI
InChI=1S/C11H8F3NO2/c1-15-8-3-2-7(11(12,13)14)4-6(8)5-9(15)10(16)17/h2-5H,1H3,(H,16,17)
InChIKey
BJHNBAXVLXMLIM-UHFFFAOYSA-N
Compound name
1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

243.05072 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05800 146.7
[M+Na]+ 266.03994 158.5
[M-H]- 242.04344 146.1
[M+NH4]+ 261.08454 165.7
[M+K]+ 282.01388 154.4
[M+H-H2O]+ 226.04798 139.0
[M+HCOO]- 288.04892 164.7
[M+CH3COO]- 302.06457 189.9
[M+Na-2H]- 264.02539 150.8
[M]+ 243.05017 145.7
[M]- 243.05127 145.7
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

patents stripe