CID 6477310

Nsc642587

Structural Information

Molecular Formula
C13H9NO4S
SMILES
C1=CC=C(C(=C1)/C=C(/C2=CC=CS2)\C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO4S/c15-13(16)10(12-6-3-7-19-12)8-9-4-1-2-5-11(9)14(17)18/h1-8H,(H,15,16)/b10-8-
InChIKey
WLRAZXHITXEZCQ-NTMALXAHSA-N
Compound name
(E)-3-(2-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.02524 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.03252 161.3
[M+Na]+ 298.01446 166.8
[M-H]- 274.01796 166.9
[M+NH4]+ 293.05906 177.4
[M+K]+ 313.98840 158.8
[M+H-H2O]+ 258.02250 159.2
[M+HCOO]- 320.02344 179.8
[M+CH3COO]- 334.03909 185.5
[M+Na-2H]- 295.99991 162.6
[M]+ 275.02469 159.9
[M]- 275.02579 159.9
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.