CID 22253347

Schembl357004

Structural Information

Molecular Formula
C5H3ClN4
SMILES
C1=C2C(=NC=N1)N(C=N2)Cl
InChI
InChI=1S/C5H3ClN4/c6-10-3-9-4-1-7-2-8-5(4)10/h1-3H
InChIKey
LLNNEUFFUNTORG-UHFFFAOYSA-N
Compound name
9-chloropurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

731
Patents

154.00462 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.011896 124.5
[M+Na]+ 176.993838 137.7
[M-H]- 152.997344 124.2
[M+NH4]+ 172.038443 144.0
[M+K]+ 192.967778 133.7
[M+H-H2O]+ 137.001880 116.4
[M+HCOO]- 199.002821 142.2
[M+CH3COO]- 213.018471 138.8
[M+Na-2H]- 174.979286 134.8
[M]+ 154.00407142 127.9
[M]- 154.00516858 127.9
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