CID 6474737

3-[2-(9-perhydro-2h-pyran-2-ylpurin-6-yl)vinyl]thiophene

Structural Information

Molecular Formula
C16H16N4OS
SMILES
C1CCOC(C1)N2C=NC3=C(N=CN=C32)/C=C/C4=CSC=C4
InChI
InChI=1S/C16H16N4OS/c1-2-7-21-14(3-1)20-11-19-15-13(17-10-18-16(15)20)5-4-12-6-8-22-9-12/h4-6,8-11,14H,1-3,7H2/b5-4+
InChIKey
QPFFKESEQMCKIR-SNAWJCMRSA-N
Compound name
9-(oxan-2-yl)-6-[(E)-2-thiophen-3-ylethenyl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.1045 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11178 169.8
[M+Na]+ 335.09372 179.8
[M-H]- 311.09722 176.6
[M+NH4]+ 330.13832 183.0
[M+K]+ 351.06766 175.1
[M+H-H2O]+ 295.10176 161.0
[M+HCOO]- 357.10270 183.5
[M+CH3COO]- 371.11835 180.8
[M+Na-2H]- 333.07917 169.7
[M]+ 312.10395 171.4
[M]- 312.10505 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.