CID 9815266

Pentenocin b

Structural Information

Molecular Formula
C7H10O4
SMILES
CC(C1(C=CC(=O)C1O)O)O
InChI
InChI=1S/C7H10O4/c1-4(8)7(11)3-2-5(9)6(7)10/h2-4,6,8,10-11H,1H3
InChIKey
NEVXRVUNMDEPDG-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-4-(1-hydroxyethyl)cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

158.0579 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06518 130.2
[M+Na]+ 181.04712 138.6
[M-H]- 157.05062 130.5
[M+NH4]+ 176.09172 153.0
[M+K]+ 197.02106 136.9
[M+H-H2O]+ 141.05516 127.2
[M+HCOO]- 203.05610 150.1
[M+CH3COO]- 217.07175 168.1
[M+Na-2H]- 179.03257 133.6
[M]+ 158.05735 128.5
[M]- 158.05845 128.5
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

No patent data available for this compound.