CID 135570597

5518-90-1

Structural Information

Molecular Formula
C13H9FO3S
SMILES
CC(=O)C1=C(/C(=C/C2=CC=C(C=C2)F)/SC1=O)O
InChI
InChI=1S/C13H9FO3S/c1-7(15)11-12(16)10(18-13(11)17)6-8-2-4-9(14)5-3-8/h2-6,16H,1H3/b10-6-
InChIKey
OIRMDVGYMAEKRO-POHAHGRESA-N
Compound name
(5Z)-3-acetyl-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

264.02563 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.03291 155.0
[M+Na]+ 287.01485 164.8
[M-H]- 263.01835 160.2
[M+NH4]+ 282.05945 173.7
[M+K]+ 302.98879 159.8
[M+H-H2O]+ 247.02289 148.8
[M+HCOO]- 309.02383 171.5
[M+CH3COO]- 323.03948 191.6
[M+Na-2H]- 285.00030 152.5
[M]+ 264.02508 155.7
[M]- 264.02618 155.7
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