CID 362806

Nsc627084

Structural Information

Molecular Formula
C13H20O5
SMILES
CC1(OCC(C(O1)C2C(OC(O2)(C)C)C#C)O)C
InChI
InChI=1S/C13H20O5/c1-6-9-11(18-13(4,5)16-9)10-8(14)7-15-12(2,3)17-10/h1,8-11,14H,7H2,2-5H3
InChIKey
OKUCVXZFHKMXLL-UHFFFAOYSA-N
Compound name
4-(5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.13107 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.13835 144.8
[M+Na]+ 279.12029 155.8
[M-H]- 255.12379 150.7
[M+NH4]+ 274.16489 160.2
[M+K]+ 295.09423 155.1
[M+H-H2O]+ 239.12833 135.7
[M+HCOO]- 301.12927 154.5
[M+CH3COO]- 315.14492 199.4
[M+Na-2H]- 277.10574 150.0
[M]+ 256.13052 141.9
[M]- 256.13162 141.9
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.