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 168.3
[M+Na]+ 356.06237 175.4
[M-H]- 332.06587 170.2
[M+NH4]+ 351.10697 181.9
[M+K]+ 372.03631 164.9
[M+H-H2O]+ 316.07041 163.6
[M+HCOO]- 378.07135 174.1
[M+CH3COO]- 392.08700 200.4
[M+Na-2H]- 354.04782 173.7
[M]+ 333.07260 170.9
[M]- 333.07370 170.9
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.