CID 3080108

5,6-exo-epoxyendothall thioanhydride

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]+ 201.02161 135.2
[M+Na]+ 223.00355 148.8
[M-H]- 199.00705 142.9
[M+NH4]+ 218.04815 156.8
[M+K]+ 238.97749 147.3
[M+H-H2O]+ 183.01159 135.2
[M+HCOO]- 245.01253 148.9
[M+CH3COO]- 259.02818 150.2
[M+Na-2H]- 220.98900 138.4
[M]+ 200.01378 144.6
[M]- 200.01488 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.