CID 251377

Nsc71709

Structural Information

Molecular Formula
C17H22O9S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2COCOC2C3C4C(COCO4)OCO3
InChI
InChI=1S/C17H22O9S/c1-11-2-4-12(5-3-11)27(18,19)26-14-7-21-9-24-16(14)17-15-13(22-10-25-17)6-20-8-23-15/h2-5,13-17H,6-10H2,1H3
InChIKey
UYJKJTCLKJJPFA-UHFFFAOYSA-N
Compound name
[4-(4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-1,3-dioxan-5-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.09845 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.10573 186.3
[M+Na]+ 425.08767 189.9
[M-H]- 401.09117 199.0
[M+NH4]+ 420.13227 189.6
[M+K]+ 441.06161 195.9
[M+H-H2O]+ 385.09571 179.4
[M+HCOO]- 447.09665 190.7
[M+CH3COO]- 461.11230 217.8
[M+Na-2H]- 423.07312 192.4
[M]+ 402.09790 189.3
[M]- 402.09900 189.3
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.