CID 209401

D 1266

Structural Information

Molecular Formula
C22H27ClN4O2S
SMILES
CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2N=CC(=C4)Cl
InChI
InChI=1S/C22H27ClN4O2S/c1-17(28)29-14-13-26-11-9-25(10-12-26)7-4-8-27-19-5-2-3-6-20(19)30-21-15-18(23)16-24-22(21)27/h2-3,5-6,15-16H,4,7-14H2,1H3
InChIKey
URVSSIRAEDCNAJ-UHFFFAOYSA-N
Compound name
2-[4-[3-(3-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.15433 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.16161 204.7
[M+Na]+ 469.14355 218.9
[M+NH4]+ 464.18815 211.9
[M+K]+ 485.11749 207.7
[M-H]- 445.14705 207.7
[M+Na-2H]- 467.12900 209.2
[M]+ 446.15378 208.3
[M]- 446.15488 208.3
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.