CID 827548

5-(4-nitrophenyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H7NO4S
SMILES
C1=CC(=CC=C1C2=CC=C(S2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C11H7NO4S/c13-11(14)10-6-5-9(17-10)7-1-3-8(4-2-7)12(15)16/h1-6H,(H,13,14)
InChIKey
KQLUSGVTGAPFDW-UHFFFAOYSA-N
Compound name
5-(4-nitrophenyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

249.00958 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.01686 151.8
[M+Na]+ 271.99880 159.1
[M-H]- 248.00230 158.1
[M+NH4]+ 267.04340 169.4
[M+K]+ 287.97274 151.6
[M+H-H2O]+ 232.00684 150.2
[M+HCOO]- 294.00778 171.8
[M+CH3COO]- 308.02343 181.5
[M+Na-2H]- 269.98425 154.7
[M]+ 249.00903 151.6
[M]- 249.01013 151.6
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