CID 451936

9-(4-chloro-2-butyn)-adenine

Structural Information

Molecular Formula
C9H8ClN5
SMILES
C1=NC(=C2C(=N1)N(C=N2)CC#CCCl)N
InChI
InChI=1S/C9H8ClN5/c10-3-1-2-4-15-6-14-7-8(11)12-5-13-9(7)15/h5-6H,3-4H2,(H2,11,12,13)
InChIKey
PKLFUPKHOXIGRC-UHFFFAOYSA-N
Compound name
9-(4-chlorobut-2-ynyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

221.04683 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05411 144.6
[M+Na]+ 244.03605 157.3
[M-H]- 220.03955 140.9
[M+NH4]+ 239.08065 158.5
[M+K]+ 260.00999 150.5
[M+H-H2O]+ 204.04409 129.1
[M+HCOO]- 266.04503 155.6
[M+CH3COO]- 280.06068 154.5
[M+Na-2H]- 242.02150 149.8
[M]+ 221.04628 140.9
[M]- 221.04738 140.9
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