CID 514320

4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione

Structural Information

Molecular Formula
C19H27ClO2
SMILES
CCC(=O)C(CCCCCCC1=CC=C(C=C1)Cl)C(=O)CC
InChI
InChI=1S/C19H27ClO2/c1-3-18(21)17(19(22)4-2)10-8-6-5-7-9-15-11-13-16(20)14-12-15/h11-14,17H,3-10H2,1-2H3
InChIKey
QWSWWDHIOWZVQB-UHFFFAOYSA-N
Compound name
4-[6-(4-chlorophenyl)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

322.16995 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17723 179.4
[M+Na]+ 345.15917 184.1
[M-H]- 321.16267 181.7
[M+NH4]+ 340.20377 194.5
[M+K]+ 361.13311 178.9
[M+H-H2O]+ 305.16721 173.1
[M+HCOO]- 367.16815 194.0
[M+CH3COO]- 381.18380 211.0
[M+Na-2H]- 343.14462 177.5
[M]+ 322.16940 185.1
[M]- 322.17050 185.1
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