CID 86247491

3-bromo-5-nitrothiophene-2-carbaldehyde

Structural Information

Molecular Formula
C5H2BrNO3S
SMILES
C1=C(SC(=C1Br)C=O)[N+](=O)[O-]
InChI
InChI=1S/C5H2BrNO3S/c6-3-1-5(7(9)10)11-4(3)2-8/h1-2H
InChIKey
CUXKQIATXULSPG-UHFFFAOYSA-N
Compound name
3-bromo-5-nitrothiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

234.89388 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.90116 134.3
[M+Na]+ 257.88310 147.7
[M-H]- 233.88660 141.9
[M+NH4]+ 252.92770 157.5
[M+K]+ 273.85704 132.9
[M+H-H2O]+ 217.89114 139.1
[M+HCOO]- 279.89208 154.7
[M+CH3COO]- 293.90773 178.6
[M+Na-2H]- 255.86855 140.5
[M]+ 234.89333 154.5
[M]- 234.89443 154.5
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