CID 146049424

2411289-54-6

Structural Information

Molecular Formula

C₇H₅BrF₃NOS

SMILES

C1=CC(=CC(=C1)Br)S(=N)(=O)C(F)(F)F

InChI

InChI=1S/C7H5BrF3NOS/c8-5-2-1-3-6(4-5)14(12,13)7(9,10)11/h1-4,12H

InChIKey

ITBGDNBUNNASFS-UHFFFAOYSA-N

Compound name

(3-bromophenyl)-imino-oxo-(trifluoromethyl)-lambda6-sulfane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 286.92273 Da
Monoisotopic Mass: 4.3
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]+	287.93001	143.1
[M+Na]+	309.91195	156.1
[M-H]-	285.91545	146.2
[M+NH4]+	304.95655	162.8
[M+K]+	325.88589	142.8
[M+H-H2O]+	269.91999	141.1
[M+HCOO]-	331.92093	156.3
[M+CH3COO]-	345.93658	193.5
[M+Na-2H]-	307.89740	149.7
[M]+	286.92218	158.0
[M]-	286.92328	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe