CID 90517

1,5,7,11-tetraoxaspiro[5.5]undecane

Structural Information

Molecular Formula
C7H12O4
SMILES
C1COC2(OC1)OCCCO2
InChI
InChI=1S/C7H12O4/c1-3-8-7(9-4-1)10-5-2-6-11-7/h1-6H2
InChIKey
PCEBNPHEKQSKKT-UHFFFAOYSA-N
Compound name
1,5,7,11-tetraoxaspiro[5.5]undecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

392
Patents

160.07356 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 130.9
[M+Na]+ 183.06278 135.2
[M-H]- 159.06628 138.0
[M+NH4]+ 178.10738 147.7
[M+K]+ 199.03672 140.3
[M+H-H2O]+ 143.07082 125.4
[M+HCOO]- 205.07176 145.9
[M+CH3COO]- 219.08741 143.8
[M+Na-2H]- 181.04823 142.4
[M]+ 160.07301 128.0
[M]- 160.07411 128.0
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