CID 24844994

89481-13-0

Structural Information

Molecular Formula
C16H20N4OS
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)CCN(C)C)C
InChI
InChI=1S/C16H20N4OS/c1-9-8-10(2)17-15-12(9)13-14(22-15)16(21)20(11(3)18-13)7-6-19(4)5/h8H,6-7H2,1-5H3
InChIKey
JTWSQUNPMAZLJF-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)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

316.13577 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14305 174.3
[M+Na]+ 339.12499 187.6
[M-H]- 315.12849 178.9
[M+NH4]+ 334.16959 191.2
[M+K]+ 355.09893 182.5
[M+H-H2O]+ 299.13303 166.7
[M+HCOO]- 361.13397 191.1
[M+CH3COO]- 375.14962 186.8
[M+Na-2H]- 337.11044 176.0
[M]+ 316.13522 184.0
[M]- 316.13632 184.0
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.