CID 506551

4-(benzothiophen-2-yl)-2-methyl-2h-furan-5-one

Structural Information

Molecular Formula
C13H10O2S
SMILES
CC1C=C(C(=O)O1)C2=CC3=CC=CC=C3S2
InChI
InChI=1S/C13H10O2S/c1-8-6-10(13(14)15-8)12-7-9-4-2-3-5-11(9)16-12/h2-8H,1H3
InChIKey
XZVGKSALJXUPJO-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-2-yl)-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

230.04015 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04743 148.0
[M+Na]+ 253.02937 160.5
[M-H]- 229.03287 158.4
[M+NH4]+ 248.07397 170.9
[M+K]+ 269.00331 157.7
[M+H-H2O]+ 213.03741 144.1
[M+HCOO]- 275.03835 169.3
[M+CH3COO]- 289.05400 163.6
[M+Na-2H]- 251.01482 150.2
[M]+ 230.03960 154.0
[M]- 230.04070 154.0
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.