CID 19373434

O-methyl atovaquone

Structural Information

Molecular Formula
C23H21ClO3
SMILES
COC1=C(C(=O)C2=CC=CC=C2C1=O)C3CCC(CC3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H21ClO3/c1-27-23-20(21(25)18-4-2-3-5-19(18)22(23)26)16-8-6-14(7-9-16)15-10-12-17(24)13-11-15/h2-5,10-14,16H,6-9H2,1H3
InChIKey
LHZIOFDLSVYSFT-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)cyclohexyl]-3-methoxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

380.11792 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.12520 190.2
[M+Na]+ 403.10714 197.9
[M-H]- 379.11064 200.1
[M+NH4]+ 398.15174 203.6
[M+K]+ 419.08108 191.0
[M+H-H2O]+ 363.11518 181.0
[M+HCOO]- 425.11612 202.9
[M+CH3COO]- 439.13177 200.0
[M+Na-2H]- 401.09259 190.0
[M]+ 380.11737 190.2
[M]- 380.11847 190.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe