CID 135754331

Brn 1328032

Structural Information

Molecular Formula
C18H11NO5S
SMILES
C1=CC=C(C=C1)/C(=C\2/C(=O)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/SC2=O)/O
InChI
InChI=1S/C18H11NO5S/c20-16(12-4-2-1-3-5-12)15-17(21)14(25-18(15)22)10-11-6-8-13(9-7-11)19(23)24/h1-10,20H/b14-10-,16-15+
InChIKey
PVFKYLKVUUUAKT-LNQZIOOASA-N
Compound name
(3E,5Z)-3-[hydroxy(phenyl)methylidene]-5-[(4-nitrophenyl)methylidene]thiolane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.0358 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04308 181.7
[M+Na]+ 376.02502 187.2
[M-H]- 352.02852 190.3
[M+NH4]+ 371.06962 194.5
[M+K]+ 391.99896 177.0
[M+H-H2O]+ 336.03306 178.8
[M+HCOO]- 398.03400 198.5
[M+CH3COO]- 412.04965 199.8
[M+Na-2H]- 374.01047 180.8
[M]+ 353.03525 178.4
[M]- 353.03635 178.4
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.