CID 3080107

127311-86-8

Structural Information

Molecular Formula
C11H12O3S
SMILES
C1CC23C4CCC(C2(C1)C(=O)SC3=O)O4
InChI
InChI=1S/C11H12O3S/c12-8-10-4-1-5-11(10,9(13)15-8)7-3-2-6(10)14-7/h6-7H,1-5H2
InChIKey
OURAZKBVXBNBGB-UHFFFAOYSA-N
Compound name
13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.05072 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.057996 150.9
[M+Na]+ 247.039938 161.1
[M-H]- 223.043444 158.8
[M+NH4]+ 242.084543 181.8
[M+K]+ 263.013878 159.8
[M+H-H2O]+ 207.047980 150.9
[M+HCOO]- 269.048921 166.3
[M+CH3COO]- 283.064571 165.1
[M+Na-2H]- 245.025386 151.4
[M]+ 224.05017142 153.7
[M]- 224.05126858 153.7
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.