CID 386592

Nsc679043

Structural Information

Molecular Formula
C15H16O6S2
SMILES
CC1=C(C2=CC=CC=C2C=C1)CC3S(=O)(=O)OCCOS3(=O)=O
InChI
InChI=1S/C15H16O6S2/c1-11-6-7-12-4-2-3-5-13(12)14(11)10-15-22(16,17)20-8-9-21-23(15,18)19/h2-7,15H,8-10H2,1H3
InChIKey
DZSOYXYGKZKKQT-UHFFFAOYSA-N
Compound name
3-[(2-methylnaphthalen-1-yl)methyl]-1,5,2,4-dioxadithiepane 2,2,4,4-tetraoxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.03882 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.04610 174.8
[M+Na]+ 379.02804 181.7
[M-H]- 355.03154 183.6
[M+NH4]+ 374.07264 188.8
[M+K]+ 395.00198 184.3
[M+H-H2O]+ 339.03608 169.5
[M+HCOO]- 401.03702 183.6
[M+CH3COO]- 415.05267 185.0
[M+Na-2H]- 377.01349 179.9
[M]+ 356.03827 177.1
[M]- 356.03937 177.1
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.