CID 68257468

3-bromo-5-methyl-2-nitrothiophene

Structural Information

Molecular Formula
C5H4BrNO2S
SMILES
CC1=CC(=C(S1)[N+](=O)[O-])Br
InChI
InChI=1S/C5H4BrNO2S/c1-3-2-4(6)5(10-3)7(8)9/h2H,1H3
InChIKey
DXZJZRWRQPHWMH-UHFFFAOYSA-N
Compound name
3-bromo-5-methyl-2-nitrothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

220.91461 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.921886 132.3
[M+Na]+ 243.903828 145.7
[M-H]- 219.907334 139.9
[M+NH4]+ 238.948433 156.3
[M+K]+ 259.877768 131.1
[M+H-H2O]+ 203.911870 137.3
[M+HCOO]- 265.912811 152.4
[M+CH3COO]- 279.928461 177.8
[M+Na-2H]- 241.889276 138.3
[M]+ 220.91406142 152.0
[M]- 220.91515858 152.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe