CID 135570603

Brn 1246709

Structural Information

Molecular Formula

C₁₃H₁₀O₃S

SMILES

CC(=O)C1=C(/C(=C/C2=CC=CC=C2)/SC1=O)O

InChI

InChI=1S/C13H10O3S/c1-8(14)11-12(15)10(17-13(11)16)7-9-5-3-2-4-6-9/h2-7,15H,1H3/b10-7-

InChIKey

SPAMMRDCGWMTRI-YFHOEESVSA-N

Compound name

(5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 246.03506 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	247.04234	155.1
[M+Na]+	269.02428	166.6
[M+NH4]+	264.06888	162.8
[M+K]+	284.99822	160.5
[M-H]-	245.02778	157.4
[M+Na-2H]-	267.00973	160.1
[M]+	246.03451	157.7
[M]-	246.03561	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe