CID 117612684

1629038-01-2

Structural Information

Molecular Formula

C₉H₁₂BrNOS

SMILES

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

InChI

InChI=1S/C9H12BrNOS/c1-7(2)13(11,12)9-5-3-8(10)4-6-9/h3-7,11H,1-2H3

InChIKey

SKICSVQPNDZDTI-UHFFFAOYSA-N

Compound name

(4-bromophenyl)-imino-oxo-propan-2-yl-lambda6-sulfane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 260.9823 Da
Monoisotopic Mass: 3.9
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]+	261.98958	140.4
[M+Na]+	283.97152	152.0
[M-H]-	259.97502	147.1
[M+NH4]+	279.01612	161.3
[M+K]+	299.94546	139.6
[M+H-H2O]+	243.97956	140.5
[M+HCOO]-	305.98050	156.5
[M+CH3COO]-	319.99615	192.5
[M+Na-2H]-	281.95697	146.3
[M]+	260.98175	159.5
[M]-	260.98285	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe