CID 397423

1,4,8-trioxaspiro[4.6]undecan-9-one

Structural Information

Molecular Formula
C8H12O4
SMILES
C1CC2(CCOC1=O)OCCO2
InChI
InChI=1S/C8H12O4/c9-7-1-2-8(3-4-10-7)11-5-6-12-8/h1-6H2
InChIKey
JTSACWLMMPZTEH-UHFFFAOYSA-N
Compound name
1,4,9-trioxaspiro[4.6]undecan-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

172.07356 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 128.6
[M+Na]+ 195.062778 132.5
[M-H]- 171.066284 136.2
[M+NH4]+ 190.107383 146.8
[M+K]+ 211.036718 137.7
[M+H-H2O]+ 155.070820 124.4
[M+HCOO]- 217.071761 145.8
[M+CH3COO]- 231.087411 141.5
[M+Na-2H]- 193.048226 136.4
[M]+ 172.07301142 123.8
[M]- 172.07410858 123.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe