CID 487112

2-chloro-3-(3-cyclohexylpropyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C19H21ClO2
SMILES
C1CCC(CC1)CCCC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C19H21ClO2/c20-17-16(12-6-9-13-7-2-1-3-8-13)18(21)14-10-4-5-11-15(14)19(17)22/h4-5,10-11,13H,1-3,6-9,12H2
InChIKey
FOIBGOAKCXUQPC-UHFFFAOYSA-N
Compound name
2-chloro-3-(3-cyclohexylpropyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.12302 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13030 173.9
[M+Na]+ 339.11224 180.6
[M-H]- 315.11574 180.3
[M+NH4]+ 334.15684 190.2
[M+K]+ 355.08618 173.9
[M+H-H2O]+ 299.12028 166.6
[M+HCOO]- 361.12122 186.7
[M+CH3COO]- 375.13687 206.8
[M+Na-2H]- 337.09769 175.0
[M]+ 316.12247 172.9
[M]- 316.12357 172.9
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

No patent data available for this compound.