CID 384744

Nsc674993

Structural Information

Molecular Formula
C16H16O7S2
SMILES
CC(=O)C1(S(=O)(=O)OCCOS1(=O)=O)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C16H16O7S2/c1-12(17)16(24(18,19)22-9-10-23-25(16,20)21)11-14-7-4-6-13-5-2-3-8-15(13)14/h2-8H,9-11H2,1H3
InChIKey
UZDRMFHLFFXMIL-UHFFFAOYSA-N
Compound name
1-[3-(naphthalen-1-ylmethyl)-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepan-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.03375 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.04103 179.5
[M+Na]+ 407.02297 185.6
[M-H]- 383.02647 187.7
[M+NH4]+ 402.06757 193.6
[M+K]+ 422.99691 188.7
[M+H-H2O]+ 367.03101 174.4
[M+HCOO]- 429.03195 187.2
[M+CH3COO]- 443.04760 210.2
[M+Na-2H]- 405.00842 186.2
[M]+ 384.03320 182.5
[M]- 384.03430 182.5
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.