CID 94904

2-chloroadenine

Structural Information

Molecular Formula
C5H4ClN5
SMILES
C1=NC2=NC(=NC(=C2N1)N)Cl
InChI
InChI=1S/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
InChIKey
HBJGQJWNMZDFKL-UHFFFAOYSA-N
Compound name
2-chloro-7H-purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

4530
Patents

169.01552 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02280 129.7
[M+Na]+ 192.00474 142.7
[M-H]- 168.00824 128.2
[M+NH4]+ 187.04934 147.7
[M+K]+ 207.97868 137.3
[M+H-H2O]+ 152.01278 122.2
[M+HCOO]- 214.01372 146.5
[M+CH3COO]- 228.02937 143.0
[M+Na-2H]- 189.99019 138.4
[M]+ 169.01497 130.2
[M]- 169.01607 130.2
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