CID 3781

Isothipendyl

Structural Information

Molecular Formula

C₁₆H₁₉N₃S

SMILES

CC(CN1C2=CC=CC=C2SC3=C1N=CC=C3)N(C)C

InChI

InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3

InChIKey

OQJBSDFFQWMKBQ-UHFFFAOYSA-N

Compound name

N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 30
References: 2181
Patents: 285.12997 Da
Monoisotopic Mass: 3.5
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]+	286.13725	163.3
[M+Na]+	308.11919	170.6
[M-H]-	284.12269	166.8
[M+NH4]+	303.16379	179.5
[M+K]+	324.09313	166.4
[M+H-H2O]+	268.12723	154.8
[M+HCOO]-	330.12817	176.6
[M+CH3COO]-	344.14382	174.0
[M+Na-2H]-	306.10464	168.2
[M]+	285.12942	165.9
[M]-	285.13052	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe