CID 494947

Nsc638475

Structural Information

Molecular Formula
C13H22O4
SMILES
CCC12CCC3CCCCC3(C(O1)OC)OO2
InChI
InChI=1S/C13H22O4/c1-3-12-9-7-10-6-4-5-8-13(10,17-16-12)11(14-2)15-12/h10-11H,3-9H2,1-2H3
InChIKey
DYQNYNYYCPROPC-UHFFFAOYSA-N
Compound name
9-ethyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.15181 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.15909 152.3
[M+Na]+ 265.14103 159.2
[M-H]- 241.14453 156.4
[M+NH4]+ 260.18563 171.2
[M+K]+ 281.11497 157.1
[M+H-H2O]+ 225.14907 150.9
[M+HCOO]- 287.15001 159.5
[M+CH3COO]- 301.16566 161.8
[M+Na-2H]- 263.12648 163.5
[M]+ 242.15126 152.7
[M]- 242.15236 152.7
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.