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 147.1
[M+Na]+ 266.03994 158.5
[M-H]- 242.04344 145.1
[M+NH4]+ 261.08454 165.4
[M+K]+ 282.01388 153.5
[M+H-H2O]+ 226.04798 139.7
[M+HCOO]- 288.04892 163.6
[M+CH3COO]- 302.06457 187.5
[M+Na-2H]- 264.02539 150.8
[M]+ 243.05017 144.3
[M]- 243.05127 144.3
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