CID 3051236

D 706

Structural Information

Molecular Formula
C22H28N4O2S
SMILES
CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2N=CC=C4
InChI
InChI=1S/C22H28N4O2S/c1-18(27)28-17-16-25-14-12-24(13-15-25)10-5-11-26-19-6-2-3-7-20(19)29-21-8-4-9-23-22(21)26/h2-4,6-9H,5,10-17H2,1H3
InChIKey
ABLJAFSTODVKRS-UHFFFAOYSA-N
Compound name
2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1933 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.20058 198.2
[M+Na]+ 435.18252 202.5
[M-H]- 411.18602 198.9
[M+NH4]+ 430.22712 205.1
[M+K]+ 451.15646 195.9
[M+H-H2O]+ 395.19056 186.5
[M+HCOO]- 457.19150 202.9
[M+CH3COO]- 471.20715 203.8
[M+Na-2H]- 433.16797 199.1
[M]+ 412.19275 198.4
[M]- 412.19385 198.4
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.