CID 48056

66827-21-2

Structural Information

Molecular Formula
C17H22N3S
SMILES
CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3
InChI
InChI=1S/C17H22N3S/c1-13(12-20(2,3)4)19-14-8-5-6-9-15(14)21-16-10-7-11-18-17(16)19/h5-11,13H,12H2,1-4H3/q+1
InChIKey
BUJJOVHLQRMUJL-UHFFFAOYSA-N
Compound name
trimethyl(2-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.15344 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16072 166.1
[M+Na]+ 323.14266 173.1
[M-H]- 299.14616 169.8
[M+NH4]+ 318.18726 181.7
[M+K]+ 339.11660 163.1
[M+H-H2O]+ 283.15070 160.5
[M+HCOO]- 345.15164 178.0
[M+CH3COO]- 359.16729 204.0
[M+Na-2H]- 321.12811 174.8
[M]+ 300.15289 167.1
[M]- 300.15399 167.1
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.