CID 5338463

Geranial propylene glycol acetal

Structural Information

Molecular Formula
C13H22O2
SMILES
CC1COC(O1)/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C13H22O2/c1-10(2)6-5-7-11(3)8-13-14-9-12(4)15-13/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+
InChIKey
DWZRENGNFQNWQZ-DHZHZOJOSA-N
Compound name
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methyl-1,3-dioxolane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

434
Patents

210.16199 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 154.4
[M+Na]+ 233.15121 159.3
[M-H]- 209.15471 158.3
[M+NH4]+ 228.19581 172.5
[M+K]+ 249.12515 159.4
[M+H-H2O]+ 193.15925 149.3
[M+HCOO]- 255.16019 172.4
[M+CH3COO]- 269.17584 188.2
[M+Na-2H]- 231.13666 155.0
[M]+ 210.16144 155.2
[M]- 210.16254 155.2
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