CID 365494

Nsc633128

Structural Information

Molecular Formula
C9H7ClN4O
SMILES
C#CCOCN1C=NC2=C1N=CN=C2Cl
InChI
InChI=1S/C9H7ClN4O/c1-2-3-15-6-14-5-13-7-8(10)11-4-12-9(7)14/h1,4-5H,3,6H2
InChIKey
LBZYMHZPMIJSQW-UHFFFAOYSA-N
Compound name
6-chloro-9-(prop-2-ynoxymethyl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

222.03084 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03812 140.3
[M+Na]+ 245.02006 153.7
[M-H]- 221.02356 137.1
[M+NH4]+ 240.06466 154.5
[M+K]+ 260.99400 147.6
[M+H-H2O]+ 205.02810 124.9
[M+HCOO]- 267.02904 151.1
[M+CH3COO]- 281.04469 151.0
[M+Na-2H]- 243.00551 146.2
[M]+ 222.03029 139.6
[M]- 222.03139 139.6
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

No patent data available for this compound.