CID 9905410

[4-(6-acetyloxy-1-benzothiophen-2-yl)phenyl] acetate

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 174.8
[M+Na]+ 349.05050 184.6
[M-H]- 325.05400 183.7
[M+NH4]+ 344.09510 192.5
[M+K]+ 365.02444 180.9
[M+H-H2O]+ 309.05854 168.2
[M+HCOO]- 371.05948 194.0
[M+CH3COO]- 385.07513 205.3
[M+Na-2H]- 347.03595 175.5
[M]+ 326.06073 182.9
[M]- 326.06183 182.9
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