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
7
Annotation Hits

30
References

2077
Patents

285.12997 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.137246 163.3
[M+Na]+ 308.119188 170.6
[M-H]- 284.122694 166.8
[M+NH4]+ 303.163793 179.5
[M+K]+ 324.093128 166.4
[M+H-H2O]+ 268.127230 154.8
[M+HCOO]- 330.128171 176.6
[M+CH3COO]- 344.143821 174.0
[M+Na-2H]- 306.104636 168.2
[M]+ 285.12942142 165.9
[M]- 285.13051858 165.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe