CID 574517

3-butyl-2-hydroxy-2-cyclopenten-1-one

Structural Information

Molecular Formula
C9H14O2
SMILES
CCCCC1=C(C(=O)CC1)O
InChI
InChI=1S/C9H14O2/c1-2-3-4-7-5-6-8(10)9(7)11/h11H,2-6H2,1H3
InChIKey
UJTQSQADRGAFHN-UHFFFAOYSA-N
Compound name
3-butyl-2-hydroxycyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

154.09938 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.106656 132.8
[M+Na]+ 177.088598 140.8
[M-H]- 153.092104 135.2
[M+NH4]+ 172.133203 155.4
[M+K]+ 193.062538 138.8
[M+H-H2O]+ 137.096640 128.2
[M+HCOO]- 199.097581 155.7
[M+CH3COO]- 213.113231 174.5
[M+Na-2H]- 175.074046 136.0
[M]+ 154.09883142 133.0
[M]- 154.09992858 133.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe