CID 90045392

1572928-15-4

Structural Information

Molecular Formula

C₈H₁₀BrNOS

SMILES

CN=S(=O)(C)C1=CC=C(C=C1)Br

InChI

InChI=1S/C8H10BrNOS/c1-10-12(2,11)8-5-3-7(9)4-6-8/h3-6H,1-2H3

InChIKey

RTQSXUUJYSEFNG-UHFFFAOYSA-N

Compound name

(4-bromophenyl)-methyl-methylimino-oxo-lambda6-sulfane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 246.96664 Da
Monoisotopic Mass: 2.6
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]+	247.97392	135.1
[M+Na]+	269.95586	148.1
[M-H]-	245.95936	143.5
[M+NH4]+	265.00046	157.5
[M+K]+	285.92980	136.5
[M+H-H2O]+	229.96390	135.3
[M+HCOO]-	291.96484	154.1
[M+CH3COO]-	305.98049	190.7
[M+Na-2H]-	267.94131	143.0
[M]+	246.96609	156.3
[M]-	246.96719	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe