CID 392309

Nsc692585

Structural Information

Molecular Formula
C23H20O6S
SMILES
CCOC(=O)C(=O)CC(=O)C1=C(CC(=CC1=O)C2=CC=CS2)C3=CC=CC=C3OC
InChI
InChI=1S/C23H20O6S/c1-3-29-23(27)19(26)13-18(25)22-16(15-7-4-5-8-20(15)28-2)11-14(12-17(22)24)21-9-6-10-30-21/h4-10,12H,3,11,13H2,1-2H3
InChIKey
YQEZFCQDIHTKMT-UHFFFAOYSA-N
Compound name
ethyl 4-[2-(2-methoxyphenyl)-6-oxo-4-thiophen-2-ylcyclohexa-1,4-dien-1-yl]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.09805 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.10533 200.5
[M+Na]+ 447.08727 206.2
[M-H]- 423.09077 210.4
[M+NH4]+ 442.13187 212.1
[M+K]+ 463.06121 202.8
[M+H-H2O]+ 407.09531 192.4
[M+HCOO]- 469.09625 216.4
[M+CH3COO]- 483.11190 224.4
[M+Na-2H]- 445.07272 195.1
[M]+ 424.09750 207.3
[M]- 424.09860 207.3
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.