CID 24845004

Pyrido(3',2':4,5)thieno(3,2-d)pyrimidin-4(3h)-one, 3-(2-(4-pyridinyl)ethyl)-2,7,9-trimethyl-

Structural Information

Molecular Formula
C19H18N4OS
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)N(C(=N3)C)CCC4=CC=NC=C4)C
InChI
InChI=1S/C19H18N4OS/c1-11-10-12(2)21-18-15(11)16-17(25-18)19(24)23(13(3)22-16)9-6-14-4-7-20-8-5-14/h4-5,7-8,10H,6,9H2,1-3H3
InChIKey
QYBKSLSFWWWIJZ-UHFFFAOYSA-N
Compound name
4,11,13-trimethyl-5-(2-pyridin-4-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

350.12012 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12740 184.7
[M+Na]+ 373.10934 199.1
[M-H]- 349.11284 189.8
[M+NH4]+ 368.15394 197.9
[M+K]+ 389.08328 191.0
[M+H-H2O]+ 333.11738 175.6
[M+HCOO]- 395.11832 199.2
[M+CH3COO]- 409.13397 196.0
[M+Na-2H]- 371.09479 186.6
[M]+ 350.11957 192.6
[M]- 350.12067 192.6
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.