CID 83681151

1521491-96-2

Structural Information

Molecular Formula
C6H2BrNO2S
SMILES
C1=C(SC(=C1Br)C#N)C(=O)O
InChI
InChI=1S/C6H2BrNO2S/c7-3-1-4(6(9)10)11-5(3)2-8/h1H,(H,9,10)
InChIKey
PMIPOZHSHPEPLN-UHFFFAOYSA-N
Compound name
4-bromo-5-cyanothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.89896 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.90624 136.6
[M+Na]+ 253.88818 152.3
[M-H]- 229.89168 141.7
[M+NH4]+ 248.93278 158.0
[M+K]+ 269.86212 140.9
[M+H-H2O]+ 213.89622 130.8
[M+HCOO]- 275.89716 152.7
[M+CH3COO]- 289.91281 193.5
[M+Na-2H]- 251.87363 139.7
[M]+ 230.89841 150.5
[M]- 230.89951 150.5
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

No patent data available for this compound.