CID 24997208

Chembl2262682

Structural Information

Molecular Formula

C₁₀H₇BrF₃NO₂

SMILES

CN1C2=C(C=C(C=C2)Br)C(C1=O)(C(F)(F)F)O

InChI

InChI=1S/C10H7BrF3NO2/c1-15-7-3-2-5(11)4-6(7)9(17,8(15)16)10(12,13)14/h2-4,17H,1H3

InChIKey

FZPBEJLRMYJCJV-UHFFFAOYSA-N

Compound name

5-bromo-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 308.96124 Da
Monoisotopic Mass: 2.0
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]+	309.96852	159.1
[M+Na]+	331.95046	174.2
[M-H]-	307.95396	161.3
[M+NH4]+	326.99506	181.2
[M+K]+	347.92440	161.8
[M+H-H2O]+	291.95850	158.6
[M+HCOO]-	353.95944	173.5
[M+CH3COO]-	367.97509	197.0
[M+Na-2H]-	329.93591	164.3
[M]+	308.96069	175.0
[M]-	308.96179	175.0

Literature stripe

literature stripe

Patent stripe

patents stripe