CID 11321772

Einecs 301-978-4

Structural Information

Molecular Formula
C12H18O3
SMILES
CC/C=C\CCOC(=O)C1CCCC1=O
InChI
InChI=1S/C12H18O3/c1-2-3-4-5-9-15-12(14)10-7-6-8-11(10)13/h3-4,10H,2,5-9H2,1H3/b4-3-
InChIKey
DFLMJIAINCTAIP-ARJAWSKDSA-N
Compound name
[(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

210.1256 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.132876 149.9
[M+Na]+ 233.114818 155.5
[M-H]- 209.118324 152.6
[M+NH4]+ 228.159423 170.4
[M+K]+ 249.088758 153.6
[M+H-H2O]+ 193.122860 144.4
[M+HCOO]- 255.123801 171.5
[M+CH3COO]- 269.139451 185.3
[M+Na-2H]- 231.100266 150.4
[M]+ 210.12505142 150.5
[M]- 210.12614858 150.5
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