CID 135415586

93905-75-0

Structural Information

Molecular Formula
C9H13N5O
SMILES
CCCCN1C=NC2=C1N=C(NC2=O)N
InChI
InChI=1S/C9H13N5O/c1-2-3-4-14-5-11-6-7(14)12-9(10)13-8(6)15/h5H,2-4H2,1H3,(H3,10,12,13,15)
InChIKey
RITMSEHRRVJGJR-UHFFFAOYSA-N
Compound name
2-amino-9-butyl-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

207.11201 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.11929 145.3
[M+Na]+ 230.10123 157.0
[M-H]- 206.10473 144.0
[M+NH4]+ 225.14583 161.2
[M+K]+ 246.07517 152.1
[M+H-H2O]+ 190.10927 137.1
[M+HCOO]- 252.11021 165.9
[M+CH3COO]- 266.12586 186.2
[M+Na-2H]- 228.08668 151.6
[M]+ 207.11146 146.6
[M]- 207.11256 146.6
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