CID 101332

Benzenesulfonic acid, p-bromo-, p-nitrophenyl ester

Structural Information

Molecular Formula

C₁₂H₈BrNO₅S

SMILES

C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C12H8BrNO5S/c13-9-1-7-12(8-2-9)20(17,18)19-11-5-3-10(4-6-11)14(15)16/h1-8H

InChIKey

JTDCQHDVMWJUEB-UHFFFAOYSA-N

Compound name

(4-nitrophenyl) 4-bromobenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 356.93066 Da
Monoisotopic Mass: 3.6
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]+	357.93794	154.1
[M+Na]+	379.91988	158.3
[M+NH4]+	374.96448	157.9
[M+K]+	395.89382	160.2
[M-H]-	355.92338	156.3
[M+Na-2H]-	377.90533	159.4
[M]+	356.93011	154.5
[M]-	356.93121	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe