CID 135570603

2(5h)-thiophenone, 3-acetyl-5-benzylidene-4-hydroxy-

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

1
Patents

246.03506 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.042336 153.5
[M+Na]+ 269.024278 162.5
[M-H]- 245.027784 159.8
[M+NH4]+ 264.068883 172.7
[M+K]+ 284.998218 157.9
[M+H-H2O]+ 229.032320 148.0
[M+HCOO]- 291.033261 171.1
[M+CH3COO]- 305.048911 187.7
[M+Na-2H]- 267.009726 152.1
[M]+ 246.03451142 154.9
[M]- 246.03560858 154.9
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