CID 198928

1,3:2,4:5,6-trimethylenesorbitol

Structural Information

Molecular Formula
C9H14O6
SMILES
C1C(OCO1)C2C3C(COCO3)OCO2
InChI
InChI=1S/C9H14O6/c1-6(12-3-10-1)9-8-7(13-5-15-9)2-11-4-14-8/h6-9H,1-5H2
InChIKey
BEHGDGOSRVSECD-UHFFFAOYSA-N
Compound name
4-(1,3-dioxolan-4-yl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

218.07904 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.08632 145.3
[M+Na]+ 241.06826 149.5
[M-H]- 217.07176 154.9
[M+NH4]+ 236.11286 157.4
[M+K]+ 257.04220 155.6
[M+H-H2O]+ 201.07630 141.1
[M+HCOO]- 263.07724 157.0
[M+CH3COO]- 277.09289 157.3
[M+Na-2H]- 239.05371 153.0
[M]+ 218.07849 145.0
[M]- 218.07959 145.0
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

patents stripe