CID 3021451

Brn 4591210

Structural Information

Molecular Formula
C26H25ClN2O2S
SMILES
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CNC(C)(C)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H25ClN2O2S/c1-17(30)19-10-13-24-22(14-19)29(21-6-4-5-7-23(21)32-24)25(31)16-28-26(2,3)15-18-8-11-20(27)12-9-18/h4-14,28H,15-16H2,1-3H3
InChIKey
FLRIHVMUJSSVKV-UHFFFAOYSA-N
Compound name
1-(2-acetylphenothiazin-10-yl)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.13254 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.13982 209.8
[M+Na]+ 487.12176 216.0
[M-H]- 463.12526 215.6
[M+NH4]+ 482.16636 219.6
[M+K]+ 503.09570 208.5
[M+H-H2O]+ 447.12980 201.1
[M+HCOO]- 509.13074 215.3
[M+CH3COO]- 523.14639 236.6
[M+Na-2H]- 485.10721 211.5
[M]+ 464.13199 214.7
[M]- 464.13309 214.7
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

No patent data available for this compound.