CID 53685156

2-(bromomethyl)-5-nitrothiophene

Structural Information

Molecular Formula
C5H4BrNO2S
SMILES
C1=C(SC(=C1)[N+](=O)[O-])CBr
InChI
InChI=1S/C5H4BrNO2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H,3H2
InChIKey
BJJAUOARVZAEII-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-5-nitrothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

220.91461 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.92189 132.1
[M+Na]+ 243.90383 134.5
[M+NH4]+ 238.94843 137.7
[M+K]+ 259.87777 137.2
[M-H]- 219.90733 133.5
[M+Na-2H]- 241.88928 134.6
[M]+ 220.91406 131.9
[M]- 220.91516 131.9
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