CID 16227062

885529-55-5

Structural Information

Molecular Formula

C₈H₇BrF₂O₂S

SMILES

C1=CC(=CC=C1CBr)S(=O)(=O)C(F)F

InChI

InChI=1S/C8H7BrF2O2S/c9-5-6-1-3-7(4-2-6)14(12,13)8(10)11/h1-4,8H,5H2

InChIKey

OVBMBMKLODKZGR-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-4-(difluoromethylsulfonyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 283.93182 Da
Monoisotopic Mass: 2.7
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]+	284.93910	142.2
[M+Na]+	306.92104	155.0
[M-H]-	282.92454	146.6
[M+NH4]+	301.96564	162.4
[M+K]+	322.89498	142.9
[M+H-H2O]+	266.92908	141.2
[M+HCOO]-	328.93002	156.0
[M+CH3COO]-	342.94567	192.1
[M+Na-2H]-	304.90649	147.0
[M]+	283.93127	160.9
[M]-	283.93237	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe