CID 12514067

89481-15-2

Structural Information

Molecular Formula
C17H22N4OS
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)CCCN(C)C)C
InChI
InChI=1S/C17H22N4OS/c1-10-9-11(2)18-16-13(10)14-15(23-16)17(22)21(12(3)19-14)8-6-7-20(4)5/h9H,6-8H2,1-5H3
InChIKey
KIKRFZMSENMSRE-UHFFFAOYSA-N
Compound name
5-[3-(dimethylamino)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

330.15143 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15871 178.8
[M+Na]+ 353.14065 191.6
[M-H]- 329.14415 183.2
[M+NH4]+ 348.18525 195.0
[M+K]+ 369.11459 186.3
[M+H-H2O]+ 313.14869 171.0
[M+HCOO]- 375.14963 195.2
[M+CH3COO]- 389.16528 218.2
[M+Na-2H]- 351.12610 179.9
[M]+ 330.15088 188.8
[M]- 330.15198 188.8
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.