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

402
Patents

210.16199 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 154.4
[M+Na]+ 233.151208 159.3
[M-H]- 209.154714 158.3
[M+NH4]+ 228.195813 172.5
[M+K]+ 249.125148 159.4
[M+H-H2O]+ 193.159250 149.3
[M+HCOO]- 255.160191 172.4
[M+CH3COO]- 269.175841 188.2
[M+Na-2H]- 231.136656 155.0
[M]+ 210.16144142 155.2
[M]- 210.16253858 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