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

2
Patents

220.91461 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.92189 132.0
[M+Na]+ 243.90383 134.7
[M+NH4]+ 238.94843 137.6
[M+K]+ 259.87777 137.6
[M-H]- 219.90733 133.4
[M+Na-2H]- 241.88928 134.3
[M]+ 220.91406 131.8
[M]- 220.91516 131.8
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