CID 907882

Adenine,n6-i-propyl

Structural Information

Molecular Formula
C8H11N5
SMILES
CC(C)NC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C8H11N5/c1-5(2)13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H2,9,10,11,12,13)
InChIKey
PEBFHJTVTOEWIX-UHFFFAOYSA-N
Compound name
N-propan-2-yl-7H-purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

63
Patents

177.10144 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.10872 137.0
[M+Na]+ 200.09066 146.9
[M-H]- 176.09416 135.7
[M+NH4]+ 195.13526 153.9
[M+K]+ 216.06460 143.2
[M+H-H2O]+ 160.09870 128.6
[M+HCOO]- 222.09964 157.3
[M+CH3COO]- 236.11529 149.4
[M+Na-2H]- 198.07611 145.5
[M]+ 177.10089 137.0
[M]- 177.10199 137.0
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