CID 66600

Cyclotene propionate

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

CCC(=O)OC1=C(CCC1=O)C

InChI

InChI=1S/C9H12O3/c1-3-8(11)12-9-6(2)4-5-7(9)10/h3-5H2,1-2H3

InChIKey

NKRMCRMCMGRKHS-UHFFFAOYSA-N

Compound name

(2-methyl-5-oxocyclopenten-1-yl) propanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 55
Patents: 168.07864 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	169.085916	133.9
[M+Na]+	191.067858	142.4
[M-H]-	167.071364	137.9
[M+NH4]+	186.112463	156.6
[M+K]+	207.041798	141.7
[M+H-H2O]+	151.075900	129.2
[M+HCOO]-	213.076841	157.8
[M+CH3COO]-	227.092491	178.5
[M+Na-2H]-	189.053306	136.5
[M]+	168.07809142	136.1
[M]-	168.07918858	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe