CID 297050

3-bromo-2-nitro-benzo[b]thiophene

Structural Information

Molecular Formula
C8H4BrNO2S
SMILES
C1=CC=C2C(=C1)C(=C(S2)[N+](=O)[O-])Br
InChI
InChI=1S/C8H4BrNO2S/c9-7-5-3-1-2-4-6(5)13-8(7)10(11)12/h1-4H
InChIKey
NEVPNAJUHZJMLO-UHFFFAOYSA-N
Compound name
3-bromo-2-nitro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

256.9146 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.921876 139.6
[M+Na]+ 279.903818 153.6
[M-H]- 255.907324 148.2
[M+NH4]+ 274.948423 163.2
[M+K]+ 295.877758 138.4
[M+H-H2O]+ 239.911860 144.8
[M+HCOO]- 301.912801 160.2
[M+CH3COO]- 315.928451 183.5
[M+Na-2H]- 277.889266 148.1
[M]+ 256.91405142 160.9
[M]- 256.91514858 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe