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 182.6
[M+Na]+ 363.12499 193.0
[M-H]- 339.12849 186.9
[M+NH4]+ 358.16959 194.5
[M+K]+ 379.09893 189.4
[M+H-H2O]+ 323.13303 173.5
[M+HCOO]- 385.13397 193.2
[M+CH3COO]- 399.14962 191.9
[M+Na-2H]- 361.11044 183.0
[M]+ 340.13522 182.2
[M]- 340.13632 182.2
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.