CID 65427

5-ethyl-2-hydroxy-3-methylcyclopent-2-en-1-one

Structural Information

Molecular Formula
C8H12O2
SMILES
CCC1CC(=C(C1=O)O)C
InChI
InChI=1S/C8H12O2/c1-3-6-4-5(2)7(9)8(6)10/h6,9H,3-4H2,1-2H3
InChIKey
ARHWUYVUNJLMRR-UHFFFAOYSA-N
Compound name
5-ethyl-2-hydroxy-3-methylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

77
Patents

140.08372 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 127.1
[M+Na]+ 163.07294 136.5
[M-H]- 139.07644 130.1
[M+NH4]+ 158.11754 150.6
[M+K]+ 179.04688 134.7
[M+H-H2O]+ 123.08098 123.1
[M+HCOO]- 185.08192 150.4
[M+CH3COO]- 199.09757 172.7
[M+Na-2H]- 161.05839 130.3
[M]+ 140.08317 127.3
[M]- 140.08427 127.3
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