CID 365491

Nsc633125

Structural Information

Molecular Formula
C9H9N5O
SMILES
C#CCOCN1C=NC2=NC=NC(=C21)N
InChI
InChI=1S/C9H9N5O/c1-2-3-15-6-14-5-13-9-7(14)8(10)11-4-12-9/h1,4-5H,3,6H2,(H2,10,11,12)
InChIKey
PVBNIWFJROZEBJ-UHFFFAOYSA-N
Compound name
7-(prop-2-ynoxymethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.0807 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.08798 139.9
[M+Na]+ 226.06992 151.7
[M-H]- 202.07342 136.6
[M+NH4]+ 221.11452 153.5
[M+K]+ 242.04386 147.0
[M+H-H2O]+ 186.07796 124.2
[M+HCOO]- 248.07890 155.4
[M+CH3COO]- 262.09455 150.2
[M+Na-2H]- 224.05537 145.8
[M]+ 203.08015 136.2
[M]- 203.08125 136.2
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.