CID 520224

2-hydroxy-3-propyl-2-cyclopenten-1-one

Structural Information

Molecular Formula
C8H12O2
SMILES
CCCC1=C(C(=O)CC1)O
InChI
InChI=1S/C8H12O2/c1-2-3-6-4-5-7(9)8(6)10/h10H,2-5H2,1H3
InChIKey
XAXYCXCTGDUBNW-UHFFFAOYSA-N
Compound name
2-hydroxy-3-propylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

140.08372 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 128.1
[M+Na]+ 163.072938 136.5
[M-H]- 139.076444 130.7
[M+NH4]+ 158.117543 151.3
[M+K]+ 179.046878 134.8
[M+H-H2O]+ 123.080980 123.7
[M+HCOO]- 185.081921 151.4
[M+CH3COO]- 199.097571 171.5
[M+Na-2H]- 161.058386 131.8
[M]+ 140.08317142 128.0
[M]- 140.08426858 128.0
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