CID 1615097

Citracetal

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(=CCC/C(=C/C1OCCO1)/C)C
InChI
InChI=1S/C12H20O2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,9,12H,4,6-8H2,1-3H3/b11-9+
InChIKey
KSDZVTNRVWBTFN-PKNBQFBNSA-N
Compound name
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dioxolane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

132
Patents

196.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 150.6
[M+Na]+ 219.135548 154.9
[M-H]- 195.139054 154.2
[M+NH4]+ 214.180153 168.9
[M+K]+ 235.109488 155.3
[M+H-H2O]+ 179.143590 145.3
[M+HCOO]- 241.144531 168.9
[M+CH3COO]- 255.160181 184.0
[M+Na-2H]- 217.120996 152.2
[M]+ 196.14578142 150.6
[M]- 196.14687858 150.6
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