CID 24842001

Brn 5660059

Structural Information

Molecular Formula
C21H30N6O2S
SMILES
CCN(CC)C(=O)N1CCN(CC1)C2=C3C(=NC=N2)SC4=C(N3)CC(CC4=O)(C)C
InChI
InChI=1S/C21H30N6O2S/c1-5-25(6-2)20(29)27-9-7-26(8-10-27)18-16-19(23-13-22-18)30-17-14(24-16)11-21(3,4)12-15(17)28/h13,24H,5-12H2,1-4H3
InChIKey
RVKIMLVOZCWGDB-UHFFFAOYSA-N
Compound name
4-(7,7-dimethyl-9-oxo-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-4-yl)-N,N-diethylpiperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.2151 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.22238 203.2
[M+Na]+ 453.20432 207.9
[M-H]- 429.20782 202.9
[M+NH4]+ 448.24892 210.0
[M+K]+ 469.17826 202.2
[M+H-H2O]+ 413.21236 192.4
[M+HCOO]- 475.21330 204.2
[M+CH3COO]- 489.22895 208.0
[M+Na-2H]- 451.18977 202.8
[M]+ 430.21455 200.5
[M]- 430.21565 200.5
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.