CID 3154181

3-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl]propanenitrile

Structural Information

Molecular Formula
C16H22N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NC3CCCCC3)CCC#N
InChI
InChI=1S/C16H22N6O2/c1-20-13-12(14(23)21(2)16(20)24)22(10-6-9-17)15(19-13)18-11-7-4-3-5-8-11/h11H,3-8,10H2,1-2H3,(H,18,19)
InChIKey
MGTLYGWJLXZENF-UHFFFAOYSA-N
Compound name
3-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.18042 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.18770 179.7
[M+Na]+ 353.16964 191.4
[M+NH4]+ 348.21424 181.6
[M+K]+ 369.14358 183.8
[M-H]- 329.17314 173.7
[M+Na-2H]- 351.15509 180.8
[M]+ 330.17987 178.6
[M]- 330.18097 178.6
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.