CID 123886

1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one(1-)

Structural Information

Molecular Formula
C13H16Cl2O4
SMILES
CCCCCC(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O
InChI
InChI=1S/C13H16Cl2O4/c1-3-4-5-6-7(16)8-11(17)9(14)13(19-2)10(15)12(8)18/h17-18H,3-6H2,1-2H3
InChIKey
VUDQSRFCCHQIIU-UHFFFAOYSA-N
Compound name
1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

143
References

7154
Patents

306.04257 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04985 160.9
[M+Na]+ 329.03179 171.3
[M-H]- 305.03529 162.2
[M+NH4]+ 324.07639 177.0
[M+K]+ 345.00573 165.7
[M+H-H2O]+ 289.03983 157.8
[M+HCOO]- 351.04077 171.8
[M+CH3COO]- 365.05642 200.7
[M+Na-2H]- 327.01724 160.7
[M]+ 306.04202 168.1
[M]- 306.04312 168.1
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