CID 4551725

327-20-8

Structural Information

Molecular Formula
C10H6F3NO2
SMILES
C1=CC2=C(C=C1C(F)(F)F)NC(=C2)C(=O)O
InChI
InChI=1S/C10H6F3NO2/c11-10(12,13)6-2-1-5-3-8(9(15)16)14-7(5)4-6/h1-4,14H,(H,15,16)
InChIKey
CDWGDLKZKCYUFO-UHFFFAOYSA-N
Compound name
6-(trifluoromethyl)-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

659
Patents

229.03506 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.042336 142.5
[M+Na]+ 252.024278 153.4
[M-H]- 228.027784 140.3
[M+NH4]+ 247.068883 161.1
[M+K]+ 267.998218 148.6
[M+H-H2O]+ 212.032320 134.9
[M+HCOO]- 274.033261 159.4
[M+CH3COO]- 288.048911 183.2
[M+Na-2H]- 250.009726 147.4
[M]+ 229.03451142 139.0
[M]- 229.03560858 139.0
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