CID 129011836

5h-pyrimido(4,5-b)(1,4)benzothiazin-9(6h)-one, 7,8-dihydro-7,7-dimethyl-4-(4-(phenylmethyl)-1-piperazinyl)-, hydrate

Structural Information

Molecular Formula
C23H27N5OS
SMILES
CC1=CC=C(C=C1)N2CCN(CC2)C3=C4C(=NC=N3)SC5=C(N4)CC(CC5=O)(C)C
InChI
InChI=1S/C23H27N5OS/c1-15-4-6-16(7-5-15)27-8-10-28(11-9-27)21-19-22(25-14-24-21)30-20-17(26-19)12-23(2,3)13-18(20)29/h4-7,14,26H,8-13H2,1-3H3
InChIKey
CKPNTAQMDBDNDE-UHFFFAOYSA-N
Compound name
7,7-dimethyl-4-[4-(4-methylphenyl)piperazin-1-yl]-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.19363 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.20091 202.7
[M+Na]+ 444.18285 217.8
[M+NH4]+ 439.22745 211.4
[M+K]+ 460.15679 205.3
[M-H]- 420.18635 207.5
[M+Na-2H]- 442.16830 209.7
[M]+ 421.19308 206.9
[M]- 421.19418 206.9
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.