CID 389914

Nsc686565

Structural Information

Molecular Formula
C16H14O7S2
SMILES
CC1=C2CC3(C(=O)C4=CC=CC(=C24)C=C1)S(=O)(=O)OCCOS3(=O)=O
InChI
InChI=1S/C16H14O7S2/c1-10-5-6-11-3-2-4-12-14(11)13(10)9-16(15(12)17)24(18,19)22-7-8-23-25(16,20)21/h2-6H,7-9H2,1H3
InChIKey
BMVDJEABTWNNQD-UHFFFAOYSA-N
Compound name
4'-methyl-2,2,4,4-tetraoxospiro[1,5,2,4-dioxadithiepane-3,2'-3H-phenalene]-1'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.0181 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.02538 177.2
[M+Na]+ 405.00732 185.4
[M-H]- 381.01082 184.9
[M+NH4]+ 400.05192 193.5
[M+K]+ 420.98126 187.6
[M+H-H2O]+ 365.01536 172.3
[M+HCOO]- 427.01630 183.0
[M+CH3COO]- 441.03195 187.2
[M+Na-2H]- 402.99277 186.4
[M]+ 382.01755 180.8
[M]- 382.01865 180.8
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.