CID 15959074

Chembl188280

Structural Information

Molecular Formula
C16H12O2S
SMILES
CSC1=CC=C(C=C1)/C=C\2/C3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C16H12O2S/c1-19-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(17)18-15/h2-10H,1H3/b15-10-
InChIKey
AAIXFCYNLDGODK-GDNBJRDFSA-N
Compound name
(3Z)-3-[(4-methylsulfanylphenyl)methylidene]-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

268.0558 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.06308 159.0
[M+Na]+ 291.04502 169.3
[M-H]- 267.04852 168.2
[M+NH4]+ 286.08962 178.2
[M+K]+ 307.01896 165.0
[M+H-H2O]+ 251.05306 153.3
[M+HCOO]- 313.05400 177.2
[M+CH3COO]- 327.06965 172.5
[M+Na-2H]- 289.03047 161.4
[M]+ 268.05525 162.7
[M]- 268.05635 162.7
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

No patent data available for this compound.