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]+ 225.05800 150.9
[M+Na]+ 247.03994 161.1
[M-H]- 223.04344 158.8
[M+NH4]+ 242.08454 181.8
[M+K]+ 263.01388 159.8
[M+H-H2O]+ 207.04798 150.9
[M+HCOO]- 269.04892 166.3
[M+CH3COO]- 283.06457 165.1
[M+Na-2H]- 245.02539 151.4
[M]+ 224.05017 153.7
[M]- 224.05127 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.