CID 14967484

82834-45-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 132.3
[M+Na]+ 243.90383 145.7
[M-H]- 219.90733 139.9
[M+NH4]+ 238.94843 156.3
[M+K]+ 259.87777 131.1
[M+H-H2O]+ 203.91187 137.3
[M+HCOO]- 265.91281 152.4
[M+CH3COO]- 279.92846 177.8
[M+Na-2H]- 241.88928 138.3
[M]+ 220.91406 152.0
[M]- 220.91516 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

No patent data available for this compound.