CID 135570613

Ici 41141

Structural Information

Molecular Formula
C13H9NO5S
SMILES
CC(=O)C1=C(/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/SC1=O)O
InChI
InChI=1S/C13H9NO5S/c1-7(15)11-12(16)10(20-13(11)17)6-8-2-4-9(5-3-8)14(18)19/h2-6,16H,1H3/b10-6-
InChIKey
AJKHFUZRORKAKM-POHAHGRESA-N
Compound name
(5Z)-3-acetyl-4-hydroxy-5-[(4-nitrophenyl)methylidene]thiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.02014 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.02742 162.2
[M+Na]+ 314.00936 173.2
[M+NH4]+ 309.05396 168.5
[M+K]+ 329.98330 171.0
[M-H]- 290.01286 164.8
[M+Na-2H]- 311.99481 166.0
[M]+ 291.01959 164.5
[M]- 291.02069 164.5
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.