CID 4488713

3-isopropenyl-6-oxoheptanoic acid

Structural Information

Molecular Formula
C10H16O3
SMILES
CC(=C)C(CCC(=O)C)CC(=O)O
InChI
InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)
InChIKey
NJOIWWRMLFSDTM-UHFFFAOYSA-N
Compound name
6-oxo-3-prop-1-en-2-ylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

44
Patents

184.10994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.117216 142.6
[M+Na]+ 207.099158 147.8
[M-H]- 183.102664 141.2
[M+NH4]+ 202.143763 161.5
[M+K]+ 223.073098 147.1
[M+H-H2O]+ 167.107200 138.0
[M+HCOO]- 229.108141 161.0
[M+CH3COO]- 243.123791 183.3
[M+Na-2H]- 205.084606 142.2
[M]+ 184.10939142 143.2
[M]- 184.11048858 143.2
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