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

23
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 133.1
[M+Na]+ 243.90383 145.8
[M-H]- 219.90733 140.4
[M+NH4]+ 238.94843 156.8
[M+K]+ 259.87777 131.3
[M+H-H2O]+ 203.91187 137.9
[M+HCOO]- 265.91281 153.3
[M+CH3COO]- 279.92846 176.8
[M+Na-2H]- 241.88928 139.6
[M]+ 220.91406 152.5
[M]- 220.91516 152.5
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