CID 9905410

84449-63-8

Structural Information

Molecular Formula
C18H14O4S
SMILES
CC(=O)OC1=CC=C(C=C1)C2=CC3=C(S2)C=C(C=C3)OC(=O)C
InChI
InChI=1S/C18H14O4S/c1-11(19)21-15-6-3-13(4-7-15)17-9-14-5-8-16(22-12(2)20)10-18(14)23-17/h3-10H,1-2H3
InChIKey
IMFDWSXWQJFLLZ-UHFFFAOYSA-N
Compound name
[4-(6-acetyloxy-1-benzothiophen-2-yl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

326.06128 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06856 172.9
[M+Na]+ 349.05050 186.8
[M+NH4]+ 344.09510 181.1
[M+K]+ 365.02444 179.8
[M-H]- 325.05400 176.7
[M+Na-2H]- 347.03595 180.0
[M]+ 326.06073 176.5
[M]- 326.06183 176.5
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

patents stripe