CID 3085919

3-methyl-2-butenyl 5-methylhexanoate

Structural Information

Molecular Formula
C12H22O2
SMILES
CC(C)CCCC(=O)OCC=C(C)C
InChI
InChI=1S/C12H22O2/c1-10(2)6-5-7-12(13)14-9-8-11(3)4/h8,10H,5-7,9H2,1-4H3
InChIKey
QEQSNJLEZNHMKS-UHFFFAOYSA-N
Compound name
3-methylbut-2-enyl 5-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 150.5
[M+Na]+ 221.15121 155.4
[M-H]- 197.15471 150.2
[M+NH4]+ 216.19581 170.0
[M+K]+ 237.12515 154.8
[M+H-H2O]+ 181.15925 145.4
[M+HCOO]- 243.16019 170.4
[M+CH3COO]- 257.17584 188.6
[M+Na-2H]- 219.13666 150.7
[M]+ 198.16144 153.5
[M]- 198.16254 153.5
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

No patent data available for this compound.