CID 496543

Nsc693231

Structural Information

Molecular Formula
C14H24O4S2
SMILES
CC1(OCC2C(C(O1)C3SCCCS3)OC(O2)(C)C)C
InChI
InChI=1S/C14H24O4S2/c1-13(2)15-8-9-10(17-14(3,4)16-9)11(18-13)12-19-6-5-7-20-12/h9-12H,5-8H2,1-4H3
InChIKey
BDBXXMKICMYLRH-UHFFFAOYSA-N
Compound name
4-(1,3-dithian-2-yl)-2,2,6,6-tetramethyl-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1116 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11888 167.3
[M+Na]+ 343.10082 170.1
[M-H]- 319.10432 175.7
[M+NH4]+ 338.14542 181.9
[M+K]+ 359.07476 174.7
[M+H-H2O]+ 303.10886 164.0
[M+HCOO]- 365.10980 169.7
[M+CH3COO]- 379.12545 176.5
[M+Na-2H]- 341.08627 168.6
[M]+ 320.11105 165.3
[M]- 320.11215 165.3
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.