CID 61401

Citronellyloxyacetaldehyde

Structural Information

Molecular Formula
C12H22O2
SMILES
CC(CCC=C(C)C)CCOCC=O
InChI
InChI=1S/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3
InChIKey
LMETVDMCIJNNKH-UHFFFAOYSA-N
Compound name
2-(3,7-dimethyloct-6-enoxy)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

10539
Patents

198.16199 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 150.3
[M+Na]+ 221.15121 155.3
[M-H]- 197.15471 149.8
[M+NH4]+ 216.19581 169.8
[M+K]+ 237.12515 154.2
[M+H-H2O]+ 181.15925 145.0
[M+HCOO]- 243.16019 171.1
[M+CH3COO]- 257.17584 188.5
[M+Na-2H]- 219.13666 151.8
[M]+ 198.16144 154.1
[M]- 198.16254 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe