CID 135959518

102688-86-8

Structural Information

Molecular Formula
C18H26N4OS
SMILES
CCCCCN=C1CC(CC2=C1SC3=NC=NC(=C3N2)OC)(C)C
InChI
InChI=1S/C18H26N4OS/c1-5-6-7-8-19-12-9-18(2,3)10-13-15(12)24-17-14(22-13)16(23-4)20-11-21-17/h11,22H,5-10H2,1-4H3
InChIKey
FRWZOPGIBLHTEU-UHFFFAOYSA-N
Compound name
4-methoxy-7,7-dimethyl-N-pentyl-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

346.18274 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.19002 181.3
[M+Na]+ 369.17196 188.6
[M-H]- 345.17546 181.4
[M+NH4]+ 364.21656 195.3
[M+K]+ 385.14590 182.7
[M+H-H2O]+ 329.18000 172.3
[M+HCOO]- 391.18094 190.5
[M+CH3COO]- 405.19659 189.7
[M+Na-2H]- 367.15741 184.9
[M]+ 346.18219 183.3
[M]- 346.18329 183.3
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.