CID 3048143

D 727

Structural Information

Molecular Formula

C₂₁H₂₅N₃O₂S

SMILES

CC1CCCCN1CCCOC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4

InChI

InChI=1S/C21H25N3O2S/c1-16-8-4-5-13-23(16)14-7-15-26-21(25)24-17-9-2-3-10-18(17)27-19-11-6-12-22-20(19)24/h2-3,6,9-12,16H,4-5,7-8,13-15H2,1H3

InChIKey

MCTKVXWUMPDZBK-UHFFFAOYSA-N

Compound name

3-(2-methylpiperidin-1-yl)propyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 383.16675 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	384.174026	190.2
[M+Na]+	406.155968	195.1
[M-H]-	382.159474	192.6
[M+NH4]+	401.200573	199.8
[M+K]+	422.129908	189.0
[M+H-H2O]+	366.164010	179.5
[M+HCOO]-	428.164951	196.7
[M+CH3COO]-	442.180601	197.1
[M+Na-2H]-	404.141416	191.6
[M]+	383.16620142	189.6
[M]-	383.16729858	189.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.