CID 135435062

Chembl3228668

Structural Information

Molecular Formula
C13H13N5
SMILES
CC1=CC(=CC=C1)CN2C=NC(=N)C3=C2N=CN3
InChI
InChI=1S/C13H13N5/c1-9-3-2-4-10(5-9)6-18-8-17-12(14)11-13(18)16-7-15-11/h2-5,7-8,14H,6H2,1H3,(H,15,16)
InChIKey
PXXKXNXJYNSLFZ-UHFFFAOYSA-N
Compound name
3-[(3-methylphenyl)methyl]-7H-purin-6-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

239.1171 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12438 153.7
[M+Na]+ 262.10632 165.1
[M-H]- 238.10982 155.9
[M+NH4]+ 257.15092 168.1
[M+K]+ 278.08026 158.0
[M+H-H2O]+ 222.11436 144.2
[M+HCOO]- 284.11530 174.7
[M+CH3COO]- 298.13095 165.6
[M+Na-2H]- 260.09177 161.4
[M]+ 239.11655 153.5
[M]- 239.11765 153.5
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.