CID 175766

1-norbornaneorthocarboxylic acid, cyclic ester with 2-(hydroxymethyl)-2-propyl-1,3-propanediol

Structural Information

Molecular Formula
C15H24O3
SMILES
CCCC12COC(OC1)(OC2)C34CCC(C3)CC4
InChI
InChI=1S/C15H24O3/c1-2-5-13-9-16-15(17-10-13,18-11-13)14-6-3-12(8-14)4-7-14/h12H,2-11H2,1H3
InChIKey
BZKNBZLQAMVYQU-UHFFFAOYSA-N
Compound name
1-(1-bicyclo[2.2.1]heptanyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.17255 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 150.5
[M+Na]+ 275.16177 154.7
[M-H]- 251.16527 150.8
[M+NH4]+ 270.20637 177.5
[M+K]+ 291.13571 153.6
[M+H-H2O]+ 235.16981 144.9
[M+HCOO]- 297.17075 156.2
[M+CH3COO]- 311.18640 160.5
[M+Na-2H]- 273.14722 160.2
[M]+ 252.17200 153.2
[M]- 252.17310 153.2
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.