CID 3069456

Brn 5778549

Structural Information

Molecular Formula
C24H29N5OS
SMILES
CC1(CC2=C(C(=O)C1)SC3=NC=NC(=C3N2)N4CCN(CC4)CCC5=CC=CC=C5)C
InChI
InChI=1S/C24H29N5OS/c1-24(2)14-18-21(19(30)15-24)31-23-20(27-18)22(25-16-26-23)29-12-10-28(11-13-29)9-8-17-6-4-3-5-7-17/h3-7,16,27H,8-15H2,1-2H3
InChIKey
JMLSEJSFDSNCFM-UHFFFAOYSA-N
Compound name
7,7-dimethyl-4-[4-(2-phenylethyl)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

435.2093 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.21658 207.0
[M+Na]+ 458.19852 212.7
[M-H]- 434.20202 208.2
[M+NH4]+ 453.24312 212.7
[M+K]+ 474.17246 203.6
[M+H-H2O]+ 418.20656 193.8
[M+HCOO]- 480.20750 207.6
[M+CH3COO]- 494.22315 211.4
[M+Na-2H]- 456.18397 207.2
[M]+ 435.20875 201.7
[M]- 435.20985 201.7
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.