CID 25210476

3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

Structural Information

Molecular Formula
C13H11NO4S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(S2)CCC(=O)O
InChI
InChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)
InChIKey
IHKCOKRMJRDWAL-UHFFFAOYSA-N
Compound name
3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

277.0409 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04818 161.2
[M+Na]+ 300.03012 167.6
[M-H]- 276.03362 167.1
[M+NH4]+ 295.07472 177.7
[M+K]+ 316.00406 159.6
[M+H-H2O]+ 260.03816 159.2
[M+HCOO]- 322.03910 180.5
[M+CH3COO]- 336.05475 187.5
[M+Na-2H]- 298.01557 163.1
[M]+ 277.04035 161.6
[M]- 277.04145 161.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe