CID 86808

18933-92-1

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(C)CC(C)OC(=O)C=C
InChI
InChI=1S/C9H16O2/c1-5-9(10)11-8(4)6-7(2)3/h5,7-8H,1,6H2,2-4H3
InChIKey
BVDBXCXQMHBGQM-UHFFFAOYSA-N
Compound name
4-methylpentan-2-yl prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3961
Patents

156.11504 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 136.1
[M+Na]+ 179.10426 142.2
[M-H]- 155.10776 136.3
[M+NH4]+ 174.14886 157.2
[M+K]+ 195.07820 142.3
[M+H-H2O]+ 139.11230 131.5
[M+HCOO]- 201.11324 156.9
[M+CH3COO]- 215.12889 180.3
[M+Na-2H]- 177.08971 138.0
[M]+ 156.11449 138.1
[M]- 156.11559 138.1
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