CID 116218

D 287

Structural Information

Molecular Formula
C16H17N2O2S2
SMILES
C[S+](C)CCOC(=O)N1C2=CC=CC=C2SC3=C1N=CC=C3
InChI
InChI=1S/C16H17N2O2S2/c1-22(2)11-10-20-16(19)18-12-6-3-4-7-13(12)21-14-8-5-9-17-15(14)18/h3-9H,10-11H2,1-2H3/q+1
InChIKey
XXYDOABDSKZEPX-UHFFFAOYSA-N
Compound name
dimethyl-[2-(pyrido[3,2-b][1,4]benzothiazine-10-carbonyloxy)ethyl]sulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.07315 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.08043 164.1
[M+Na]+ 356.06237 179.0
[M+NH4]+ 351.10697 174.0
[M+K]+ 372.03631 169.0
[M-H]- 332.06587 168.2
[M+Na-2H]- 354.04782 170.4
[M]+ 333.07260 168.7
[M]- 333.07370 168.7
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.