CID 127307

2-(4-n-butylanilino)adenine

Structural Information

Molecular Formula
C15H18N6
SMILES
CCCCC1=CC=C(C=C1)NC2=NC(=C3C(=N2)N=CN3)N
InChI
InChI=1S/C15H18N6/c1-2-3-4-10-5-7-11(8-6-10)19-15-20-13(16)12-14(21-15)18-9-17-12/h5-9H,2-4H2,1H3,(H4,16,17,18,19,20,21)
InChIKey
JSFFGFGRNFFOGA-UHFFFAOYSA-N
Compound name
2-N-(4-butylphenyl)-7H-purine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

282.1593 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.16658 165.0
[M+Na]+ 305.14852 174.3
[M-H]- 281.15202 166.6
[M+NH4]+ 300.19312 177.2
[M+K]+ 321.12246 167.2
[M+H-H2O]+ 265.15656 154.9
[M+HCOO]- 327.15750 185.8
[M+CH3COO]- 341.17315 175.3
[M+Na-2H]- 303.13397 171.7
[M]+ 282.15875 164.7
[M]- 282.15985 164.7
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.