CID 2777290

175203-84-6

Structural Information

Molecular Formula

C₁₀H₆F₃NO₃

SMILES

C1=CC2=C(C=C1OC(F)(F)F)C=C(N2)C(=O)O

InChI

InChI=1S/C10H6F3NO3/c11-10(12,13)17-6-1-2-7-5(3-6)4-8(14-7)9(15)16/h1-4,14H,(H,15,16)

InChIKey

DJJJSHFPEISHFN-UHFFFAOYSA-N

Compound name

5-(trifluoromethoxy)-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 200
Patents: 245.02998 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	246.03726	145.4
[M+Na]+	268.01920	156.1
[M-H]-	244.02270	143.2
[M+NH4]+	263.06380	163.2
[M+K]+	283.99314	152.0
[M+H-H2O]+	228.02724	137.6
[M+HCOO]-	290.02818	162.5
[M+CH3COO]-	304.04383	185.3
[M+Na-2H]-	266.00465	150.5
[M]+	245.02943	143.3
[M]-	245.03053	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe