CID 87205180

(4s)-2,2-dimethyl-4-(prop-2-yn-1-yl)-1,3-dioxolane

Structural Information

Molecular Formula
C8H12O2
SMILES
CC1(OC[C@@H](O1)CC#C)C
InChI
InChI=1S/C8H12O2/c1-4-5-7-6-9-8(2,3)10-7/h1,7H,5-6H2,2-3H3/t7-/m0/s1
InChIKey
PKMSZPUQMROGLY-ZETCQYMHSA-N
Compound name
(4S)-2,2-dimethyl-4-prop-2-ynyl-1,3-dioxolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

140.08372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 122.1
[M+Na]+ 163.072938 133.0
[M-H]- 139.076444 125.5
[M+NH4]+ 158.117543 142.7
[M+K]+ 179.046878 131.9
[M+H-H2O]+ 123.080980 112.2
[M+HCOO]- 185.081921 138.2
[M+CH3COO]- 199.097571 181.4
[M+Na-2H]- 161.058386 129.0
[M]+ 140.08317142 118.4
[M]- 140.08426858 118.4
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