CID 135463974

80761-80-4

Structural Information

Molecular Formula

C₂₂H₂₆N₄OS

SMILES

CC(CC1=CC=CC=C1)N=C2CC(CC3=C2SC4=NC=NC(=C4N3)OC)(C)C

InChI

InChI=1S/C22H26N4OS/c1-14(10-15-8-6-5-7-9-15)25-16-11-22(2,3)12-17-19(16)28-21-18(26-17)20(27-4)23-13-24-21/h5-9,13-14,26H,10-12H2,1-4H3

InChIKey

CRRPWRWBDHQGOE-UHFFFAOYSA-N

Compound name

4-methoxy-7,7-dimethyl-N-(1-phenylpropan-2-yl)-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-9-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 394.18274 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	395.190016	193.5
[M+Na]+	417.171958	200.2
[M-H]-	393.175464	196.6
[M+NH4]+	412.216563	204.8
[M+K]+	433.145898	193.3
[M+H-H2O]+	377.180000	182.9
[M+HCOO]-	439.180941	201.8
[M+CH3COO]-	453.196591	200.9
[M+Na-2H]-	415.157406	196.7
[M]+	394.18219142	193.6
[M]-	394.18328858	193.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.