CID 3063199

1-heptanone, 1-(3,4,5-trihydroxyphenyl)-

Structural Information

Molecular Formula
C13H18O4
SMILES
CCCCCCC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C13H18O4/c1-2-3-4-5-6-10(14)9-7-11(15)13(17)12(16)8-9/h7-8,15-17H,2-6H2,1H3
InChIKey
LJPMCPHSTVMALD-UHFFFAOYSA-N
Compound name
1-(3,4,5-trihydroxyphenyl)heptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

238.12051 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 153.9
[M+Na]+ 261.10973 160.9
[M-H]- 237.11323 153.6
[M+NH4]+ 256.15433 170.0
[M+K]+ 277.08367 157.5
[M+H-H2O]+ 221.11777 148.4
[M+HCOO]- 283.11871 172.6
[M+CH3COO]- 297.13436 187.6
[M+Na-2H]- 259.09518 155.2
[M]+ 238.11996 155.2
[M]- 238.12106 155.2
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