CID 3080108

127311-87-9

Structural Information

Molecular Formula
C8H8O4S
SMILES
C1C(=O)[C@@H]2[C@H]3[C@H]4[C@H](O4)[C@@H]([C@@H]2S1=O)O3
InChI
InChI=1S/C8H8O4S/c9-2-1-13(10)8-3(2)4-5-6(12-5)7(8)11-4/h3-8H,1H2/t3-,4+,5+,6+,7+,8-,13?/m1/s1
InChIKey
JBQLUJNOBUHWSZ-ZAMCYODWSA-N
Compound name
(1S,2R,6S,7S,8S,10S)-3-oxo-9,11-dioxa-3lambda4-thiatetracyclo[5.3.1.02,6.08,10]undecan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.01433 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.021606 135.2
[M+Na]+ 223.003548 148.8
[M-H]- 199.007054 142.9
[M+NH4]+ 218.048153 156.8
[M+K]+ 238.977488 147.3
[M+H-H2O]+ 183.011590 135.2
[M+HCOO]- 245.012531 148.9
[M+CH3COO]- 259.028181 150.2
[M+Na-2H]- 220.988996 138.4
[M]+ 200.01378142 144.6
[M]- 200.01487858 144.6
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.