CID 16729208

Chembl1182506

Structural Information

Molecular Formula
C25H25F4N2S
SMILES
C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F)CC4=CC=C(C=C4)F
InChI
InChI=1S/C25H25F4N2S/c1-31(2,17-18-8-11-20(26)12-9-18)15-5-14-30-21-6-3-4-7-23(21)32-24-13-10-19(16-22(24)30)25(27,28)29/h3-4,6-13,16H,5,14-15,17H2,1-2H3/q+1
InChIKey
FQNWXIKNAFPTTO-UHFFFAOYSA-N
Compound name
(4-fluorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.16745 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.17473 207.8
[M+Na]+ 484.15667 214.9
[M-H]- 460.16017 209.9
[M+NH4]+ 479.20127 217.6
[M+K]+ 500.13061 201.0
[M+H-H2O]+ 444.16471 196.7
[M+HCOO]- 506.16565 214.4
[M+CH3COO]- 520.18130 232.5
[M+Na-2H]- 482.14212 212.7
[M]+ 461.16690 204.8
[M]- 461.16800 204.8
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.