CID 135959517

102688-87-9

Structural Information

Molecular Formula
C19H28N4OS
SMILES
CCCCCCN=C1CC(CC2=C1SC3=NC=NC(=C3N2)OC)(C)C
InChI
InChI=1S/C19H28N4OS/c1-5-6-7-8-9-20-13-10-19(2,3)11-14-16(13)25-18-15(23-14)17(24-4)21-12-22-18/h12,23H,5-11H2,1-4H3
InChIKey
PZYTXMZSCUURBY-UHFFFAOYSA-N
Compound name
N-hexyl-4-methoxy-7,7-dimethyl-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

360.1984 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.20568 185.4
[M+Na]+ 383.18762 192.3
[M-H]- 359.19112 185.3
[M+NH4]+ 378.23222 198.8
[M+K]+ 399.16156 186.2
[M+H-H2O]+ 343.19566 176.2
[M+HCOO]- 405.19660 194.2
[M+CH3COO]- 419.21225 218.7
[M+Na-2H]- 381.17307 188.5
[M]+ 360.19785 187.7
[M]- 360.19895 187.7
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.