CID 5367681

Cis-3-hexenyl isovalerate

Structural Information

Molecular Formula
C11H20O2
SMILES
CC/C=C\CCOC(=O)CC(C)C
InChI
InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
InChIKey
AIQLNKITFBJPFO-WAYWQWQTSA-N
Compound name
[(Z)-hex-3-enyl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

532
Patents

184.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 145.8
[M+Na]+ 207.13555 151.3
[M-H]- 183.13905 145.6
[M+NH4]+ 202.18015 165.9
[M+K]+ 223.10949 150.5
[M+H-H2O]+ 167.14359 140.7
[M+HCOO]- 229.14453 167.0
[M+CH3COO]- 243.16018 184.8
[M+Na-2H]- 205.12100 147.8
[M]+ 184.14578 149.1
[M]- 184.14688 149.1
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