CID 16729213

Dimethyl-(2-methyl-3-phenothiazin-10-yl-propyl)-[(4-nitrophenyl)methyl]ammonium

Structural Information

Molecular Formula
C25H28N3O2S
SMILES
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)C[N+](C)(C)CC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C25H28N3O2S/c1-19(17-28(2,3)18-20-12-14-21(15-13-20)27(29)30)16-26-22-8-4-6-10-24(22)31-25-11-7-5-9-23(25)26/h4-15,19H,16-18H2,1-3H3/q+1
InChIKey
VMNRKOKTIIVNFH-UHFFFAOYSA-N
Compound name
dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.19022 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.19750 201.7
[M+Na]+ 457.17944 203.9
[M-H]- 433.18294 208.2
[M+NH4]+ 452.22404 210.7
[M+K]+ 473.15338 188.7
[M+H-H2O]+ 417.18748 198.1
[M+HCOO]- 479.18842 213.6
[M+CH3COO]- 493.20407 223.6
[M+Na-2H]- 455.16489 210.1
[M]+ 434.18967 200.3
[M]- 434.19077 200.3
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.