CID 135570602

Brn 1649906

Structural Information

Molecular Formula
C15H15NO3S
SMILES
CC(=O)C1=C(/C(=C/C2=CC=C(C=C2)N(C)C)/SC1=O)O
InChI
InChI=1S/C15H15NO3S/c1-9(17)13-14(18)12(20-15(13)19)8-10-4-6-11(7-5-10)16(2)3/h4-8,18H,1-3H3/b12-8-
InChIKey
WPNIQTKNFBKDRK-WQLSENKSSA-N
Compound name
(5Z)-3-acetyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxythiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.07727 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08455 167.3
[M+Na]+ 312.06649 177.6
[M+NH4]+ 307.11109 174.4
[M+K]+ 328.04043 172.2
[M-H]- 288.06999 170.1
[M+Na-2H]- 310.05194 171.7
[M]+ 289.07672 169.8
[M]- 289.07782 169.8
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.