CID 46738066

749262-49-5

Structural Information

Molecular Formula

C₇H₅BrF₃NO₃S

SMILES

C1=CC(=C(C=C1Br)OC(F)(F)F)S(=O)(=O)N

InChI

InChI=1S/C7H5BrF3NO3S/c8-4-1-2-6(16(12,13)14)5(3-4)15-7(9,10)11/h1-3H,(H2,12,13,14)

InChIKey

BULOZZLPZKWYCR-UHFFFAOYSA-N

Compound name

4-bromo-2-(trifluoromethoxy)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 318.91257 Da
Monoisotopic Mass: 2.4
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]+	319.919846	149.2
[M+Na]+	341.901788	162.4
[M-H]-	317.905294	151.9
[M+NH4]+	336.946393	167.4
[M+K]+	357.875728	149.7
[M+H-H2O]+	301.909830	146.7
[M+HCOO]-	363.910771	162.0
[M+CH3COO]-	377.926421	197.9
[M+Na-2H]-	339.887236	154.6
[M]+	318.91202142	166.0
[M]-	318.91311858	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe