CID 12514068

89481-14-1

Structural Information

Molecular Formula
C18H24N4OS
SMILES
CCN(CC)CCN1C(=NC2=C(C1=O)SC3=C2C(=CC(=N3)C)C)C
InChI
InChI=1S/C18H24N4OS/c1-6-21(7-2)8-9-22-13(5)20-15-14-11(3)10-12(4)19-17(14)24-16(15)18(22)23/h10H,6-9H2,1-5H3
InChIKey
SZLIUFRMVWZAJR-UHFFFAOYSA-N
Compound name
5-[2-(diethylamino)ethyl]-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

344.16708 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.17436 183.2
[M+Na]+ 367.15630 195.6
[M-H]- 343.15980 187.4
[M+NH4]+ 362.20090 198.9
[M+K]+ 383.13024 190.1
[M+H-H2O]+ 327.16434 175.2
[M+HCOO]- 389.16528 199.3
[M+CH3COO]- 403.18093 221.1
[M+Na-2H]- 365.14175 183.9
[M]+ 344.16653 193.6
[M]- 344.16763 193.6
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.