CID 5352539

Cis-3-hexenyl isobutyrate

Structural Information

Molecular Formula
C10H18O2
SMILES
CC/C=C\CCOC(=O)C(C)C
InChI
InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-
InChIKey
OSMAJVWUIUORGC-WAYWQWQTSA-N
Compound name
[(Z)-hex-3-enyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

2239
Patents

170.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 141.1
[M+Na]+ 193.119898 147.1
[M-H]- 169.123404 141.1
[M+NH4]+ 188.164503 161.8
[M+K]+ 209.093838 146.5
[M+H-H2O]+ 153.127940 136.3
[M+HCOO]- 215.128881 162.6
[M+CH3COO]- 229.144531 181.7
[M+Na-2H]- 191.105346 143.7
[M]+ 170.13013142 144.0
[M]- 170.13122858 144.0
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