CID 24844992

89481-16-3

Structural Information

Molecular Formula
C19H26N4OS
SMILES
CCN(CC)CCCN1C(=NC2=C(C1=O)SC3=C2C(=CC(=N3)C)C)C
InChI
InChI=1S/C19H26N4OS/c1-6-22(7-2)9-8-10-23-14(5)21-16-15-12(3)11-13(4)20-18(15)25-17(16)19(23)24/h11H,6-10H2,1-5H3
InChIKey
YCJWRISPOLNUMU-UHFFFAOYSA-N
Compound name
5-[3-(diethylamino)propyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.18274 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.19002 187.7
[M+Na]+ 381.17196 199.6
[M-H]- 357.17546 191.6
[M+NH4]+ 376.21656 202.7
[M+K]+ 397.14590 193.8
[M+H-H2O]+ 341.18000 179.4
[M+HCOO]- 403.18094 203.4
[M+CH3COO]- 417.19659 224.0
[M+Na-2H]- 379.15741 187.8
[M]+ 358.18219 198.3
[M]- 358.18329 198.3
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.