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]+ 345.10028 171.3
[M+Na]+ 367.08222 175.0
[M-H]- 343.08572 181.3
[M+NH4]+ 362.12682 179.6
[M+K]+ 383.05616 182.5
[M+H-H2O]+ 327.09026 165.9
[M+HCOO]- 389.09120 179.9
[M+CH3COO]- 403.10685 207.6
[M+Na-2H]- 365.06767 176.6
[M]+ 344.09245 172.6
[M]- 344.09355 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.