CID 3071146

Brn 5629899

Structural Information

Molecular Formula
C20H21N3O2S
SMILES
CN1[C@@H]2CCC1CCC2OC(=O)N3C4=CC=CC=C4SC5=C3N=CC=C5
InChI
InChI=1S/C20H21N3O2S/c1-22-13-8-10-14(22)16(11-9-13)25-20(24)23-15-5-2-3-6-17(15)26-18-7-4-12-21-19(18)23/h2-7,12-14,16H,8-11H2,1H3/t13?,14-,16?/m1/s1
InChIKey
MMNMRACPVNWKDQ-NPCAHTBFSA-N
Compound name
[(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] pyrido[3,2-b][1,4]benzothiazine-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.13544 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.142716 183.8
[M+Na]+ 390.124658 190.7
[M-H]- 366.128164 186.6
[M+NH4]+ 385.169263 197.9
[M+K]+ 406.098598 185.1
[M+H-H2O]+ 350.132700 174.9
[M+HCOO]- 412.133641 189.7
[M+CH3COO]- 426.149291 192.0
[M+Na-2H]- 388.110106 184.8
[M]+ 367.13489142 184.0
[M]- 367.13598858 184.0
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.