CID 199141

1-methyl-1-(2-(10-phenothiazinylcarbonyl)ethyl)pyrrolidinium bromide

Structural Information

Molecular Formula
C20H23N2OS
SMILES
C[N+]1(CCCC1)CCC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C20H23N2OS/c1-22(13-6-7-14-22)15-12-20(23)21-16-8-2-4-10-18(16)24-19-11-5-3-9-17(19)21/h2-5,8-11H,6-7,12-15H2,1H3/q+1
InChIKey
GZHOQIGXQGHZTJ-UHFFFAOYSA-N
Compound name
3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenothiazin-10-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1531 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.16038 179.6
[M+Na]+ 362.14232 186.0
[M-H]- 338.14582 184.6
[M+NH4]+ 357.18692 196.4
[M+K]+ 378.11626 174.6
[M+H-H2O]+ 322.15036 173.5
[M+HCOO]- 384.15130 189.5
[M+CH3COO]- 398.16695 201.7
[M+Na-2H]- 360.12777 183.1
[M]+ 339.15255 177.5
[M]- 339.15365 177.5
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.