CID 3074999

Thiazolo(2,3-f)purine-2,4(1h,3h)-dione, 6-((cyclohexylamino)methyl)-1,3-dimethyl-, monohydrochloride

Structural Information

Molecular Formula
C16H21N5O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3C(=CSC3=N2)CNC4CCCCC4
InChI
InChI=1S/C16H21N5O2S/c1-19-13-12(14(22)20(2)16(19)23)21-11(9-24-15(21)18-13)8-17-10-6-4-3-5-7-10/h9-10,17H,3-8H2,1-2H3
InChIKey
YCCSIHKMFVDISM-UHFFFAOYSA-N
Compound name
8-[(cyclohexylamino)methyl]-2,4-dimethylpurino[8,7-b][1,3]thiazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.1416 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14888 180.2
[M+Na]+ 370.13082 192.9
[M-H]- 346.13432 185.6
[M+NH4]+ 365.17542 195.1
[M+K]+ 386.10476 186.8
[M+H-H2O]+ 330.13886 172.6
[M+HCOO]- 392.13980 195.4
[M+CH3COO]- 406.15545 191.4
[M+Na-2H]- 368.11627 180.0
[M]+ 347.14105 185.9
[M]- 347.14215 185.9
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.