CID 3010187

115204-61-0

Structural Information

Molecular Formula
C15H13ClN6
SMILES
CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C15H13ClN6/c1-21(2)13-12-14(20-15(16)19-13)22(9-18-12)8-11-5-3-10(7-17)4-6-11/h3-6,9H,8H2,1-2H3
InChIKey
VOWQHOIVWIVHOJ-UHFFFAOYSA-N
Compound name
4-[[2-chloro-6-(dimethylamino)purin-9-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.08902 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09630 170.6
[M+Na]+ 335.07824 183.3
[M-H]- 311.08174 172.1
[M+NH4]+ 330.12284 181.8
[M+K]+ 351.05218 175.8
[M+H-H2O]+ 295.08628 152.8
[M+HCOO]- 357.08722 183.8
[M+CH3COO]- 371.10287 179.9
[M+Na-2H]- 333.06369 174.4
[M]+ 312.08847 170.3
[M]- 312.08957 170.3
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.