CID 24903935

6-chloro-9h-purine-8-carboxylic acid

Structural Information

Molecular Formula
C6H3ClN4O2
SMILES
C1=NC2=C(C(=N1)Cl)NC(=N2)C(=O)O
InChI
InChI=1S/C6H3ClN4O2/c7-3-2-4(9-1-8-3)11-5(10-2)6(12)13/h1H,(H,12,13)(H,8,9,10,11)
InChIKey
DNCAWBLRBIPPFI-UHFFFAOYSA-N
Compound name
6-chloro-7H-purine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

197.99445 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.001726 134.9
[M+Na]+ 220.983668 147.5
[M-H]- 196.987174 132.6
[M+NH4]+ 216.028273 151.3
[M+K]+ 236.957608 142.5
[M+H-H2O]+ 180.991710 127.8
[M+HCOO]- 242.992651 149.1
[M+CH3COO]- 257.008301 147.6
[M+Na-2H]- 218.969116 142.0
[M]+ 197.99390142 137.1
[M]- 197.99499858 137.1
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

patents stripe