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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.19002 193.5
[M+Na]+ 417.17196 200.2
[M-H]- 393.17546 196.6
[M+NH4]+ 412.21656 204.8
[M+K]+ 433.14590 193.3
[M+H-H2O]+ 377.18000 182.9
[M+HCOO]- 439.18094 201.8
[M+CH3COO]- 453.19659 200.9
[M+Na-2H]- 415.15741 196.7
[M]+ 394.18219 193.6
[M]- 394.18329 193.6
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.