CID 164576919

Ethyl (e)-7-methyl-4-nonenoate

Structural Information

Molecular Formula
C12H22O2
SMILES
CCC(C)C/C=C/CCC(=O)OCC
InChI
InChI=1S/C12H22O2/c1-4-11(3)9-7-6-8-10-12(13)14-5-2/h6-7,11H,4-5,8-10H2,1-3H3/b7-6+
InChIKey
WXSUUXNMRVJUGI-VOTSOKGWSA-N
Compound name
ethyl (E)-7-methylnon-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

198.16199 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 150.5
[M+Na]+ 221.15121 155.6
[M-H]- 197.15471 150.0
[M+NH4]+ 216.19581 170.1
[M+K]+ 237.12515 154.5
[M+H-H2O]+ 181.15925 145.2
[M+HCOO]- 243.16019 171.3
[M+CH3COO]- 257.17584 187.8
[M+Na-2H]- 219.13666 152.0
[M]+ 198.16144 154.2
[M]- 198.16254 154.2
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