CID 3075379

178452-83-0

Structural Information

Molecular Formula
C16H21N5O3S
SMILES
CN1C2=C(C(=O)N(C1=O)CC(=O)N3CCCCCC3)N4CCSC4=N2
InChI
InChI=1S/C16H21N5O3S/c1-18-13-12(20-8-9-25-15(20)17-13)14(23)21(16(18)24)10-11(22)19-6-4-2-3-5-7-19/h2-10H2,1H3
InChIKey
RXQPHFDNZCVXLG-UHFFFAOYSA-N
Compound name
2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.1365 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.143776 185.6
[M+Na]+ 386.125718 194.9
[M-H]- 362.129224 190.2
[M+NH4]+ 381.170323 197.3
[M+K]+ 402.099658 193.5
[M+H-H2O]+ 346.133760 175.9
[M+HCOO]- 408.134701 194.9
[M+CH3COO]- 422.150351 194.5
[M+Na-2H]- 384.111166 181.7
[M]+ 363.13595142 185.8
[M]- 363.13704858 185.8
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.