CID 11608401

N-methyl-1-[4-(9h-purin-6-yl)phenyl]methanamine

Structural Information

Molecular Formula
C13H13N5
SMILES
CNCC1=CC=C(C=C1)C2=C3C(=NC=N2)N=CN3
InChI
InChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)
InChIKey
VRGSDHJXBVCQEL-UHFFFAOYSA-N
Compound name
N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

239.1171 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12438 152.7
[M+Na]+ 262.10632 162.8
[M-H]- 238.10982 154.5
[M+NH4]+ 257.15092 166.8
[M+K]+ 278.08026 156.4
[M+H-H2O]+ 222.11436 142.8
[M+HCOO]- 284.11530 173.6
[M+CH3COO]- 298.13095 164.2
[M+Na-2H]- 260.09177 161.3
[M]+ 239.11655 152.8
[M]- 239.11765 152.8
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

patents stripe