CID 117818122

Schembl16394314

Structural Information

Molecular Formula

C₇H₉BrN₂OS

SMILES

CS(=NC1=NC=C(C=C1)Br)(=O)C

InChI

InChI=1S/C7H9BrN2OS/c1-12(2,11)10-7-4-3-6(8)5-9-7/h3-5H,1-2H3

InChIKey

MQKGSWJKDSDMEO-UHFFFAOYSA-N

Compound name

(5-bromopyridin-2-yl)imino-dimethyl-oxo-lambda6-sulfane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 247.9619 Da
Monoisotopic Mass: 2.0
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]+	248.96918	133.5
[M+Na]+	270.95112	147.0
[M-H]-	246.95462	140.7
[M+NH4]+	265.99572	154.7
[M+K]+	286.92506	135.4
[M+H-H2O]+	230.95916	133.3
[M+HCOO]-	292.96010	151.7
[M+CH3COO]-	306.97575	190.3
[M+Na-2H]-	268.93657	142.1
[M]+	247.96135	154.9
[M]-	247.96245	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe