CID 75403083

1445134-76-8

Structural Information

Molecular Formula
C18H20N4OS
SMILES
CC1=CC(=NC(=N1)C)CC2=NC3=C(C4=C(S3)CCCCC4)C(=O)N2
InChI
InChI=1S/C18H20N4OS/c1-10-8-12(20-11(2)19-10)9-15-21-17(23)16-13-6-4-3-5-7-14(13)24-18(16)22-15/h8H,3-7,9H2,1-2H3,(H,21,22,23)
InChIKey
JTFMAYNGTGEQPL-UHFFFAOYSA-N
Compound name
5-[(2,6-dimethylpyrimidin-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.13577 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.14305 181.4
[M+Na]+ 363.12499 194.5
[M+NH4]+ 358.16959 188.4
[M+K]+ 379.09893 187.7
[M-H]- 339.12849 184.0
[M+Na-2H]- 361.11044 186.4
[M]+ 340.13522 184.5
[M]- 340.13632 184.5
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.