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 204.7
[M+Na]+ 444.18285 211.8
[M-H]- 420.18635 206.4
[M+NH4]+ 439.22745 211.3
[M+K]+ 460.15679 202.8
[M+H-H2O]+ 404.19089 191.9
[M+HCOO]- 466.19183 205.5
[M+CH3COO]- 480.20748 209.7
[M+Na-2H]- 442.16830 204.6
[M]+ 421.19308 199.5
[M]- 421.19418 199.5
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.