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

literature stripe

Patent stripe

patents stripe