CID 58240624

Butanoic acid, 2-methyl-, 5-hexen-1-yl ester

Structural Information

Molecular Formula
C11H20O2
SMILES
CCC(C)C(=O)OCCCCC=C
InChI
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h4,10H,1,5-9H2,2-3H3
InChIKey
YMYYRUPHQHBWCZ-UHFFFAOYSA-N
Compound name
hex-5-enyl 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

184.14633 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 145.6
[M+Na]+ 207.13555 151.1
[M-H]- 183.13905 145.3
[M+NH4]+ 202.18015 165.6
[M+K]+ 223.10949 150.2
[M+H-H2O]+ 167.14359 140.5
[M+HCOO]- 229.14453 166.8
[M+CH3COO]- 243.16018 185.4
[M+Na-2H]- 205.12100 147.6
[M]+ 184.14578 149.0
[M]- 184.14688 149.0
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