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 163.2
[M+Na]+ 314.00936 170.6
[M-H]- 290.01286 169.4
[M+NH4]+ 309.05396 179.3
[M+K]+ 329.98330 162.2
[M+H-H2O]+ 274.01740 161.8
[M+HCOO]- 336.01834 181.5
[M+CH3COO]- 350.03399 189.8
[M+Na-2H]- 311.99481 163.4
[M]+ 291.01959 162.9
[M]- 291.02069 162.9
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.