CID 29945545

5-bromo-3-nitrothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C5H2BrNO4S
SMILES
C1=C(SC(=C1[N+](=O)[O-])C(=O)O)Br
InChI
InChI=1S/C5H2BrNO4S/c6-3-1-2(7(10)11)4(12-3)5(8)9/h1H,(H,8,9)
InChIKey
HJCDDONOCCNMLW-UHFFFAOYSA-N
Compound name
5-bromo-3-nitrothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

250.8888 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.89608 137.4
[M+Na]+ 273.87802 149.6
[M-H]- 249.88152 143.5
[M+NH4]+ 268.92262 159.0
[M+K]+ 289.85196 134.7
[M+H-H2O]+ 233.88606 142.0
[M+HCOO]- 295.88700 155.5
[M+CH3COO]- 309.90265 178.6
[M+Na-2H]- 271.86347 142.4
[M]+ 250.88825 156.4
[M]- 250.88935 156.4
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