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 174.9
[M+Na]+ 353.16964 185.5
[M-H]- 329.17314 175.5
[M+NH4]+ 348.21424 184.5
[M+K]+ 369.14358 178.9
[M+H-H2O]+ 313.17768 157.8
[M+HCOO]- 375.17862 188.6
[M+CH3COO]- 389.19427 222.2
[M+Na-2H]- 351.15509 175.7
[M]+ 330.17987 170.4
[M]- 330.18097 170.4
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.