CID 394556

Nsc698101

Structural Information

Molecular Formula
C16H16O4S2
SMILES
COC1=CC=CC=C1C2(SCCCS2)C3=C(C(=O)C3=O)OC
InChI
InChI=1S/C16H16O4S2/c1-19-11-7-4-3-6-10(11)16(21-8-5-9-22-16)12-13(17)14(18)15(12)20-2/h3-4,6-7H,5,8-9H2,1-2H3
InChIKey
KJKNNEHSYGWDMA-UHFFFAOYSA-N
Compound name
3-methoxy-4-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.049 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.05628 164.0
[M+Na]+ 359.03822 169.6
[M-H]- 335.04172 172.3
[M+NH4]+ 354.08282 173.2
[M+K]+ 375.01216 168.3
[M+H-H2O]+ 319.04626 150.8
[M+HCOO]- 381.04720 174.7
[M+CH3COO]- 395.06285 208.1
[M+Na-2H]- 357.02367 164.6
[M]+ 336.04845 176.6
[M]- 336.04955 176.6
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.