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

36
Patents

326.06128 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.068556 174.8
[M+Na]+ 349.050498 184.6
[M-H]- 325.054004 183.7
[M+NH4]+ 344.095103 192.5
[M+K]+ 365.024438 180.9
[M+H-H2O]+ 309.058540 168.2
[M+HCOO]- 371.059481 194.0
[M+CH3COO]- 385.075131 205.3
[M+Na-2H]- 347.035946 175.5
[M]+ 326.06073142 182.9
[M]- 326.06182858 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