CID 22097844

854531-37-6

Structural Information

Molecular Formula
C11H8F3NO2
SMILES
CC1=C(NC2=C1C=C(C=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H8F3NO2/c1-5-7-4-6(11(12,13)14)2-3-8(7)15-9(5)10(16)17/h2-4,15H,1H3,(H,16,17)
InChIKey
LECJPQOXBUBLQP-UHFFFAOYSA-N
Compound name
3-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

243.05072 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05800 152.7
[M+Na]+ 266.03994 161.5
[M+NH4]+ 261.08454 157.3
[M+K]+ 282.01388 159.1
[M-H]- 242.04344 148.0
[M+Na-2H]- 264.02539 154.8
[M]+ 243.05017 152.2
[M]- 243.05127 152.2
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