CID 16729209

Chembl1182515

Structural Information

Molecular Formula
C26H28F3N2S
SMILES
CC1=CC=C(C=C1)C[N+](C)(C)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F
InChI
InChI=1S/C26H28F3N2S/c1-19-9-11-20(12-10-19)18-31(2,3)16-6-15-30-22-7-4-5-8-24(22)32-25-14-13-21(17-23(25)30)26(27,28)29/h4-5,7-14,17H,6,15-16,18H2,1-3H3/q+1
InChIKey
HESSADJFDCGVOK-UHFFFAOYSA-N
Compound name
dimethyl-[(4-methylphenyl)methyl]-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.19254 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.19982 209.2
[M+Na]+ 480.18176 215.8
[M-H]- 456.18526 212.5
[M+NH4]+ 475.22636 219.3
[M+K]+ 496.15570 202.2
[M+H-H2O]+ 440.18980 199.0
[M+HCOO]- 502.19074 216.6
[M+CH3COO]- 516.20639 232.8
[M+Na-2H]- 478.16721 214.2
[M]+ 457.19199 207.5
[M]- 457.19309 207.5
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.