CID 135959516

102688-88-0

Structural Information

Molecular Formula
C20H30N4OS
SMILES
CCCCCCCN=C1CC(CC2=C1SC3=NC=NC(=C3N2)OC)(C)C
InChI
InChI=1S/C20H30N4OS/c1-5-6-7-8-9-10-21-14-11-20(2,3)12-15-17(14)26-19-16(24-15)18(25-4)22-13-23-19/h13,24H,5-12H2,1-4H3
InChIKey
LGWDHNCKURCMJU-UHFFFAOYSA-N
Compound name
N-heptyl-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

374.21402 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.22130 189.5
[M+Na]+ 397.20324 195.9
[M-H]- 373.20674 189.1
[M+NH4]+ 392.24784 202.3
[M+K]+ 413.17718 189.6
[M+H-H2O]+ 357.21128 180.1
[M+HCOO]- 419.21222 198.0
[M+CH3COO]- 433.22787 221.6
[M+Na-2H]- 395.18869 192.1
[M]+ 374.21347 192.1
[M]- 374.21457 192.1
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.