CID 83222

2-bromo-5-nitrothiophene

Structural Information

Molecular Formula
C4H2BrNO2S
SMILES
C1=C(SC(=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C4H2BrNO2S/c5-3-1-2-4(9-3)6(7)8/h1-2H
InChIKey
ZPNFMDYBAQDFDY-UHFFFAOYSA-N
Compound name
2-bromo-5-nitrothiophene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

446
Patents

206.89896 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.906236 128.4
[M+Na]+ 229.888178 141.5
[M-H]- 205.891684 135.9
[M+NH4]+ 224.932783 152.7
[M+K]+ 245.862118 127.2
[M+H-H2O]+ 189.896220 133.4
[M+HCOO]- 251.897161 148.9
[M+CH3COO]- 265.912811 174.0
[M+Na-2H]- 227.873626 135.4
[M]+ 206.89841142 147.4
[M]- 206.89950858 147.4
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