CID 10931680

84393-03-3

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

COC(=O)C1(CCCC1)C=O

InChI

InChI=1S/C8H12O3/c1-11-7(10)8(6-9)4-2-3-5-8/h6H,2-5H2,1H3

InChIKey

YGQQKLBBWIBWKJ-UHFFFAOYSA-N

Compound name

methyl 1-formylcyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 156.07864 Da
Monoisotopic Mass: 1.2
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]+	157.085916	132.6
[M+Na]+	179.067858	139.5
[M-H]-	155.071364	136.0
[M+NH4]+	174.112463	157.0
[M+K]+	195.041798	139.4
[M+H-H2O]+	139.075900	128.4
[M+HCOO]-	201.076841	155.4
[M+CH3COO]-	215.092491	173.1
[M+Na-2H]-	177.053306	137.1
[M]+	156.07809142	132.5
[M]-	156.07918858	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe