CID 451934

Clch2ch=c=ch-adenine

Structural Information

Molecular Formula
C9H8ClN5
SMILES
C1=NC(=C2C(=N1)N(C=N2)C=C=CCCl)N
InChI
InChI=1S/C9H8ClN5/c10-3-1-2-4-15-6-14-7-8(11)12-5-13-9(7)15/h1,4-6H,3H2,(H2,11,12,13)
InChIKey
ZVKCHPLRXYPLFB-UHFFFAOYSA-N
Compound name
9-(4-chlorobuta-1,2-dienyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.04683 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05411 146.9
[M+Na]+ 244.03605 159.2
[M-H]- 220.03955 146.0
[M+NH4]+ 239.08065 163.4
[M+K]+ 260.00999 152.5
[M+H-H2O]+ 204.04409 138.3
[M+HCOO]- 266.04503 164.2
[M+CH3COO]- 280.06068 159.1
[M+Na-2H]- 242.02150 153.7
[M]+ 221.04628 149.0
[M]- 221.04738 149.0
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.