CID 135435079

123994-67-2

Structural Information

Molecular Formula
C11H8ClN5O
SMILES
C1=CC(=CC(=C1)Cl)NC2=NC3=C(C(=O)N2)NC=N3
InChI
InChI=1S/C11H8ClN5O/c12-6-2-1-3-7(4-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)
InChIKey
GZSSIAWYAPMXAK-UHFFFAOYSA-N
Compound name
2-(3-chloroanilino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

133
Patents

261.04175 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.04903 153.4
[M+Na]+ 284.03097 165.6
[M-H]- 260.03447 154.3
[M+NH4]+ 279.07557 166.9
[M+K]+ 300.00491 157.5
[M+H-H2O]+ 244.03901 144.5
[M+HCOO]- 306.03995 169.0
[M+CH3COO]- 320.05560 164.8
[M+Na-2H]- 282.01642 161.3
[M]+ 261.04120 154.1
[M]- 261.04230 154.1
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