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]+ 368.14272 183.8
[M+Na]+ 390.12466 190.7
[M-H]- 366.12816 186.6
[M+NH4]+ 385.16926 197.9
[M+K]+ 406.09860 185.1
[M+H-H2O]+ 350.13270 174.9
[M+HCOO]- 412.13364 189.7
[M+CH3COO]- 426.14929 192.0
[M+Na-2H]- 388.11011 184.8
[M]+ 367.13489 184.0
[M]- 367.13599 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.