CID 16729211

Dimethyl-(2-methyl-3-phenothiazin-10-yl-propyl)-(p-tolylmethyl)ammonium

Structural Information

Molecular Formula
C26H31N2S
SMILES
CC1=CC=C(C=C1)C[N+](C)(C)CC(C)CN2C3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C26H31N2S/c1-20-13-15-22(16-14-20)19-28(3,4)18-21(2)17-27-23-9-5-7-11-25(23)29-26-12-8-6-10-24(26)27/h5-16,21H,17-19H2,1-4H3/q+1
InChIKey
ZUPCJGFTXUWTHO-UHFFFAOYSA-N
Compound name
dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-methylphenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.2208 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.22808 198.1
[M+Na]+ 426.21002 202.9
[M-H]- 402.21352 205.0
[M+NH4]+ 421.25462 210.1
[M+K]+ 442.18396 190.7
[M+H-H2O]+ 386.21806 190.5
[M+HCOO]- 448.21900 209.3
[M+CH3COO]- 462.23465 224.8
[M+Na-2H]- 424.19547 203.5
[M]+ 403.22025 199.1
[M]- 403.22135 199.1
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

No patent data available for this compound.