CID 394554

Nsc698099

Structural Information

Molecular Formula
C17H18O3S2
SMILES
CC(C)OC1=C(C(=O)C1=O)C2(SCCCS2)C3=CC=CC=C3
InChI
InChI=1S/C17H18O3S2/c1-11(2)20-16-13(14(18)15(16)19)17(21-9-6-10-22-17)12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKey
LNEKMUXILAEQNF-UHFFFAOYSA-N
Compound name
3-(2-phenyl-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

334.06973 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07701 166.7
[M+Na]+ 357.05895 171.1
[M-H]- 333.06245 174.6
[M+NH4]+ 352.10355 175.8
[M+K]+ 373.03289 169.6
[M+H-H2O]+ 317.06699 153.5
[M+HCOO]- 379.06793 175.9
[M+CH3COO]- 393.08358 208.6
[M+Na-2H]- 355.04440 166.1
[M]+ 334.06918 177.4
[M]- 334.07028 177.4
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.