CID 87947

6-methylhept-5-en-2-yl acetate

Structural Information

Molecular Formula
C10H18O2
SMILES
CC(CCC=C(C)C)OC(=O)C
InChI
InChI=1S/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3
InChIKey
ZAKWGQOSOHQPJA-UHFFFAOYSA-N
Compound name
6-methylhept-5-en-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

113
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 141.0
[M+Na]+ 193.119898 146.8
[M-H]- 169.123404 141.1
[M+NH4]+ 188.164503 161.7
[M+K]+ 209.093838 146.7
[M+H-H2O]+ 153.127940 136.3
[M+HCOO]- 215.128881 161.6
[M+CH3COO]- 229.144531 182.6
[M+Na-2H]- 191.105346 142.4
[M]+ 170.13013142 143.3
[M]- 170.13122858 143.3
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