CID 54677775

4-hydroxy-3-pentanoyl-2h-chromen-2-one

Structural Information

Molecular Formula
C14H14O4
SMILES
CCCCC(=O)C1=C(C2=CC=CC=C2OC1=O)O
InChI
InChI=1S/C14H14O4/c1-2-3-7-10(15)12-13(16)9-6-4-5-8-11(9)18-14(12)17/h4-6,8,16H,2-3,7H2,1H3
InChIKey
UOUQUFVBCJNHNY-UHFFFAOYSA-N
Compound name
4-hydroxy-3-pentanoylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

246.0892 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.096476 151.7
[M+Na]+ 269.078418 160.9
[M-H]- 245.081924 156.2
[M+NH4]+ 264.123023 168.5
[M+K]+ 285.052358 158.8
[M+H-H2O]+ 229.086460 145.5
[M+HCOO]- 291.087401 172.3
[M+CH3COO]- 305.103051 192.4
[M+Na-2H]- 267.063866 157.7
[M]+ 246.08865142 155.9
[M]- 246.08974858 155.9
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