CID 24845131

103291-35-6

Structural Information

Molecular Formula
C20H31N5S
SMILES
CCCCCCCN(C)C1=C2C(=NC=N1)SC3=C(CC(CC3=N2)(C)C)N
InChI
InChI=1S/C20H31N5S/c1-5-6-7-8-9-10-25(4)18-16-19(23-13-22-18)26-17-14(21)11-20(2,3)12-15(17)24-16/h13H,5-12,21H2,1-4H3
InChIKey
YEYDIFWOAGDPBI-UHFFFAOYSA-N
Compound name
4-N-heptyl-4-N,7,7-trimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.23 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.23728 189.2
[M+Na]+ 396.21922 195.7
[M-H]- 372.22272 190.1
[M+NH4]+ 391.26382 202.2
[M+K]+ 412.19316 190.2
[M+H-H2O]+ 356.22726 179.6
[M+HCOO]- 418.22820 199.5
[M+CH3COO]- 432.24385 228.2
[M+Na-2H]- 394.20467 191.9
[M]+ 373.22945 192.2
[M]- 373.23055 192.2
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.