CID 24845003

89481-17-4

Structural Information

Molecular Formula
C18H23N5OS
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)CCN4CCNCC4)C
InChI
InChI=1S/C18H23N5OS/c1-11-10-12(2)20-17-14(11)15-16(25-17)18(24)23(13(3)21-15)9-8-22-6-4-19-5-7-22/h10,19H,4-9H2,1-3H3
InChIKey
TWSNXOYDICLURS-UHFFFAOYSA-N
Compound name
4,11,13-trimethyl-5-(2-piperazin-1-ylethyl)-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

357.16232 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.16960 187.4
[M+Na]+ 380.15154 198.8
[M-H]- 356.15504 188.7
[M+NH4]+ 375.19614 198.1
[M+K]+ 396.12548 190.6
[M+H-H2O]+ 340.15958 178.3
[M+HCOO]- 402.16052 195.3
[M+CH3COO]- 416.17617 196.1
[M+Na-2H]- 378.13699 186.6
[M]+ 357.16177 189.7
[M]- 357.16287 189.7
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.