CID 394552

Nsc698097

Structural Information

Molecular Formula
C18H20O4S2
SMILES
CC(C)OC1=C(C(=O)C1=O)C2(SCCCS2)C3=CC=CC=C3OC
InChI
InChI=1S/C18H20O4S2/c1-11(2)22-17-14(15(19)16(17)20)18(23-9-6-10-24-18)12-7-4-5-8-13(12)21-3/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKey
ZXWYPCKHYUODLL-UHFFFAOYSA-N
Compound name
3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.0803 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.08758 173.7
[M+Na]+ 387.06952 177.8
[M-H]- 363.07302 181.5
[M+NH4]+ 382.11412 181.6
[M+K]+ 403.04346 176.8
[M+H-H2O]+ 347.07756 160.2
[M+HCOO]- 409.07850 182.5
[M+CH3COO]- 423.09415 214.5
[M+Na-2H]- 385.05497 172.3
[M]+ 364.07975 186.3
[M]- 364.08085 186.3
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.