CID 785242

1,3-dioxolane-4,5-dimethanol, 2,2-dimethyl-, (4s,5s)-

Structural Information

Molecular Formula
C7H14O4
SMILES
CC1(O[C@H]([C@@H](O1)CO)CO)C
InChI
InChI=1S/C7H14O4/c1-7(2)10-5(3-8)6(4-9)11-7/h5-6,8-9H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKey
INVRLGIKFANLFP-WDSKDSINSA-N
Compound name
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

446
Patents

162.0892 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.096476 131.6
[M+Na]+ 185.078418 139.5
[M-H]- 161.081924 134.1
[M+NH4]+ 180.123023 152.5
[M+K]+ 201.052358 140.7
[M+H-H2O]+ 145.086460 128.5
[M+HCOO]- 207.087401 150.5
[M+CH3COO]- 221.103051 171.1
[M+Na-2H]- 183.063866 137.9
[M]+ 162.08865142 133.0
[M]- 162.08974858 133.0
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