CID 178026

Phomalone

Structural Information

Molecular Formula
C13H18O5
SMILES
CCCC(=O)C1=C(C=C(C(=C1O)CCO)O)OC
InChI
InChI=1S/C13H18O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h7,14,16-17H,3-6H2,1-2H3
InChIKey
PTBQWWHUOMDVFS-UHFFFAOYSA-N
Compound name
1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

254.11542 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12270 155.9
[M+Na]+ 277.10464 163.6
[M-H]- 253.10814 156.0
[M+NH4]+ 272.14924 171.6
[M+K]+ 293.07858 161.0
[M+H-H2O]+ 237.11268 150.3
[M+HCOO]- 299.11362 174.8
[M+CH3COO]- 313.12927 191.1
[M+Na-2H]- 275.09009 156.6
[M]+ 254.11487 159.1
[M]- 254.11597 159.1
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