CID 112898

62638-01-1

Structural Information

Molecular Formula

C₁₂H₇Br₂NO₃S

SMILES

C1=CC=C(C=C1)S(=O)(=O)N=C2C=C(C(=O)C(=C2)Br)Br

InChI

InChI=1S/C12H7Br2NO3S/c13-10-6-8(7-11(14)12(10)16)15-19(17,18)9-4-2-1-3-5-9/h1-7H

InChIKey

DLDKUYJBRIGKML-UHFFFAOYSA-N

Compound name

N-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 12
Patents: 402.85135 Da
Monoisotopic Mass: 3.2
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]+	403.85863	147.6
[M+Na]+	425.84057	159.2
[M-H]-	401.84407	158.1
[M+NH4]+	420.88517	164.2
[M+K]+	441.81451	143.0
[M+H-H2O]+	385.84861	155.0
[M+HCOO]-	447.84955	161.3
[M+CH3COO]-	461.86520	216.7
[M+Na-2H]-	423.82602	154.7
[M]+	402.85080	183.4
[M]-	402.85190	183.4

Literature stripe

literature stripe

Patent stripe

patents stripe