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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 132.6
[M+Na]+ 179.06786 139.5
[M-H]- 155.07136 136.0
[M+NH4]+ 174.11246 157.0
[M+K]+ 195.04180 139.4
[M+H-H2O]+ 139.07590 128.4
[M+HCOO]- 201.07684 155.4
[M+CH3COO]- 215.09249 173.1
[M+Na-2H]- 177.05331 137.1
[M]+ 156.07809 132.5
[M]- 156.07919 132.5
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