CID 3080112

5-endo-carboxyendothall thioanhydride

Structural Information

Molecular Formula
C9H8O5S
SMILES
C1[C@H]([C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)SC3=O)C(=O)O
InChI
InChI=1S/C9H8O5S/c10-7(11)2-1-3-4-5(6(2)14-3)9(13)15-8(4)12/h2-6H,1H2,(H,10,11)/t2-,3-,4-,5-,6+/m1/s1
InChIKey
SXHLASGTMNLZBL-UKFBFLRUSA-N
Compound name
(1R,2S,6R,7S,8R)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.00925 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.01653 147.9
[M+Na]+ 250.99847 157.5
[M-H]- 227.00197 152.1
[M+NH4]+ 246.04307 172.8
[M+K]+ 266.97241 156.8
[M+H-H2O]+ 211.00651 147.8
[M+HCOO]- 273.00745 161.5
[M+CH3COO]- 287.02310 185.2
[M+Na-2H]- 248.98392 147.1
[M]+ 228.00870 152.0
[M]- 228.00980 152.0
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.