CID 115207

78824-09-6

Structural Information

Molecular Formula

C₆H₃Br₂NO₄S

SMILES

C1=C(C=C(C(=C1Br)N=O)Br)S(=O)(=O)O

InChI

InChI=1S/C6H3Br2NO4S/c7-4-1-3(14(11,12)13)2-5(8)6(4)9-10/h1-2H,(H,11,12,13)

InChIKey

NTFXNXQDQBCQSU-UHFFFAOYSA-N

Compound name

3,5-dibromo-4-nitrosobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 69
References: 282
Patents: 342.81494 Da
Monoisotopic Mass: 1.4
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]+	343.82222	130.2
[M+Na]+	365.80416	142.8
[M-H]-	341.80766	137.7
[M+NH4]+	360.84876	148.2
[M+K]+	381.77810	126.6
[M+H-H2O]+	325.81220	137.6
[M+HCOO]-	387.81314	143.9
[M+CH3COO]-	401.82879	206.9
[M+Na-2H]-	363.78961	138.1
[M]+	342.81439	167.1
[M]-	342.81549	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe