CID 115076

Desbutylhalofantrine

Structural Information

Molecular Formula
C22H22Cl2F3NO
SMILES
CCCCNCCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O
InChI
InChI=1S/C22H22Cl2F3NO/c1-2-3-7-28-8-6-21(29)19-12-18-17(10-14(23)11-20(18)24)16-9-13(22(25,26)27)4-5-15(16)19/h4-5,9-12,21,28-29H,2-3,6-8H2,1H3
InChIKey
FYHCHSNOXWVJJT-UHFFFAOYSA-N
Compound name
3-(butylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

2915
Patents

443.10306 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.11034 200.3
[M+Na]+ 466.09228 210.6
[M-H]- 442.09578 199.8
[M+NH4]+ 461.13688 213.1
[M+K]+ 482.06622 200.9
[M+H-H2O]+ 426.10032 191.9
[M+HCOO]- 488.10126 205.9
[M+CH3COO]- 502.11691 231.3
[M+Na-2H]- 464.07773 201.8
[M]+ 443.10251 204.1
[M]- 443.10361 204.1
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