CID 345984

Nsc403970

Structural Information

Molecular Formula
C15H20O7S
SMILES
CC1C(C2C(COCO2)OCO1)OS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C15H20O7S/c1-10-3-5-12(6-4-10)23(16,17)22-14-11(2)19-9-20-13-7-18-8-21-15(13)14/h3-6,11,13-15H,7-9H2,1-2H3
InChIKey
QUTYBMLORNZFAB-UHFFFAOYSA-N
Compound name
(8-methyl-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.093 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.100276 171.3
[M+Na]+ 367.082218 175.0
[M-H]- 343.085724 181.3
[M+NH4]+ 362.126823 179.6
[M+K]+ 383.056158 182.5
[M+H-H2O]+ 327.090260 165.9
[M+HCOO]- 389.091201 179.9
[M+CH3COO]- 403.106851 207.6
[M+Na-2H]- 365.067666 176.6
[M]+ 344.09245142 172.6
[M]- 344.09354858 172.6
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.