CID 643476

3-methoxycyclopent-2-en-1-one

Structural Information

Molecular Formula
C6H8O2
SMILES
COC1=CC(=O)CC1
InChI
InChI=1S/C6H8O2/c1-8-6-3-2-5(7)4-6/h4H,2-3H2,1H3
InChIKey
DTWCFCILAJVNPE-UHFFFAOYSA-N
Compound name
3-methoxycyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

203
Patents

112.05243 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.059706 118.7
[M+Na]+ 135.041648 127.5
[M-H]- 111.045154 122.7
[M+NH4]+ 130.086253 143.4
[M+K]+ 151.015588 127.2
[M+H-H2O]+ 95.049690 114.2
[M+HCOO]- 157.050631 144.2
[M+CH3COO]- 171.066281 167.0
[M+Na-2H]- 133.027096 124.7
[M]+ 112.05188142 119.3
[M]- 112.05297858 119.3
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