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 203.1
[M+Na]+ 469.14355 208.7
[M-H]- 445.14705 203.9
[M+NH4]+ 464.18815 209.7
[M+K]+ 485.11749 201.3
[M+H-H2O]+ 429.15159 191.9
[M+HCOO]- 491.15253 203.2
[M+CH3COO]- 505.16818 208.7
[M+Na-2H]- 467.12900 202.9
[M]+ 446.15378 205.7
[M]- 446.15488 205.7
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.