CID 363764

Nsc628971

Structural Information

Molecular Formula
C12H12O2S
SMILES
C1C2C3C4C1C5C2C6C3C4C5OC(=S)O6
InChI
InChI=1S/C12H12O2S/c15-12-13-10-6-2-1-3-5-4(2)8(10)9(5)11(14-12)7(3)6/h2-11H,1H2
InChIKey
KYWFAWBRODSSIP-UHFFFAOYSA-N
Compound name
5,7-dioxahexacyclo[6.5.1.02,11.03,14.04,10.09,13]tetradecane-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.0558 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06308 175.6
[M+Na]+ 243.04502 183.2
[M-H]- 219.04852 181.9
[M+NH4]+ 238.08962 195.9
[M+K]+ 259.01896 175.7
[M+H-H2O]+ 203.05306 179.1
[M+HCOO]- 265.05400 180.3
[M+CH3COO]- 279.06965 184.2
[M+Na-2H]- 241.03047 175.3
[M]+ 220.05525 187.8
[M]- 220.05635 187.8
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.