CID 135512507

Clch2ch=c=ch-adenine

Structural Information

Molecular Formula
C9H9ClN5
SMILES
C1=NC(=C2C(=N1)[N+](=CC=CCCl)C=N2)N
InChI
InChI=1S/C9H9ClN5/c10-3-1-2-4-15-6-14-7-8(11)12-5-13-9(7)15/h1-2,4-6H,3H2,(H2,11,12,13)/q+1
InChIKey
JILJKIOYPKTPJT-UHFFFAOYSA-N
Compound name
9-(4-chlorobut-2-enylidene)purin-9-ium-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

222.05464 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06192 147.2
[M+Na]+ 245.04386 158.0
[M-H]- 221.04736 146.2
[M+NH4]+ 240.08846 163.2
[M+K]+ 261.01780 146.5
[M+H-H2O]+ 205.05190 141.3
[M+HCOO]- 267.05284 162.7
[M+CH3COO]- 281.06849 180.2
[M+Na-2H]- 243.02931 155.7
[M]+ 222.05409 146.5
[M]- 222.05519 146.5
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.