CID 9278

Secergan

Structural Information

Molecular Formula
C18H21N2OS
SMILES
CC(C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C
InChI
InChI=1S/C18H21N2OS/c1-13(20(2,3)4)18(21)19-14-9-5-7-11-16(14)22-17-12-8-6-10-15(17)19/h5-13H,1-4H3/q+1
InChIKey
YARAVERAGXHBDQ-UHFFFAOYSA-N
Compound name
trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.13745 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14473 168.9
[M+Na]+ 336.12667 175.2
[M-H]- 312.13017 173.8
[M+NH4]+ 331.17127 185.0
[M+K]+ 352.10061 165.7
[M+H-H2O]+ 296.13471 164.0
[M+HCOO]- 358.13565 181.0
[M+CH3COO]- 372.15130 205.4
[M+Na-2H]- 334.11212 176.1
[M]+ 313.13690 169.8
[M]- 313.13800 169.8
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.