CID 78415

1-octanone, 1-(2,5-dihydroxyphenyl)-

Structural Information

Molecular Formula
C14H20O3
SMILES
CCCCCCCC(=O)C1=C(C=CC(=C1)O)O
InChI
InChI=1S/C14H20O3/c1-2-3-4-5-6-7-13(16)12-10-11(15)8-9-14(12)17/h8-10,15,17H,2-7H2,1H3
InChIKey
UVAFQENBAUNGJG-UHFFFAOYSA-N
Compound name
1-(2,5-dihydroxyphenyl)octan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

236.14125 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14853 155.6
[M+Na]+ 259.13047 161.8
[M-H]- 235.13397 156.2
[M+NH4]+ 254.17507 172.3
[M+K]+ 275.10441 158.4
[M+H-H2O]+ 219.13851 149.7
[M+HCOO]- 281.13945 175.3
[M+CH3COO]- 295.15510 189.6
[M+Na-2H]- 257.11592 157.5
[M]+ 236.14070 157.3
[M]- 236.14180 157.3
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