CID 16639697

19492-95-6

Structural Information

Molecular Formula

C₈H₄BrNO₂S

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])C(=CS2)Br

InChI

InChI=1S/C8H4BrNO2S/c9-7-4-13-8-2-1-5(10(11)12)3-6(7)8/h1-4H

InChIKey

GGRNMFMKEKDBNE-UHFFFAOYSA-N

Compound name

3-bromo-5-nitro-1-benzothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 256.9146 Da
Monoisotopic Mass: 3.5
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]+	257.92188	139.6
[M+Na]+	279.90382	153.6
[M-H]-	255.90732	148.2
[M+NH4]+	274.94842	163.2
[M+K]+	295.87776	138.4
[M+H-H2O]+	239.91186	144.8
[M+HCOO]-	301.91280	160.2
[M+CH3COO]-	315.92845	183.5
[M+Na-2H]-	277.88927	148.1
[M]+	256.91405	160.9
[M]-	256.91515	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe