CID 135435087

123994-78-5

Structural Information

Molecular Formula
C12H10ClN5O
SMILES
CC1=C(C=C(C=C1)NC2=NC3=C(C(=O)N2)NC=N3)Cl
InChI
InChI=1S/C12H10ClN5O/c1-6-2-3-7(4-8(6)13)16-12-17-10-9(11(19)18-12)14-5-15-10/h2-5H,1H3,(H3,14,15,16,17,18,19)
InChIKey
JRBVNMWTAAIGOF-UHFFFAOYSA-N
Compound name
2-(3-chloro-4-methylanilino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

275.05737 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06465 159.1
[M+Na]+ 298.04659 171.8
[M-H]- 274.05009 160.3
[M+NH4]+ 293.09119 172.4
[M+K]+ 314.02053 163.5
[M+H-H2O]+ 258.05463 150.3
[M+HCOO]- 320.05557 174.4
[M+CH3COO]- 334.07122 170.4
[M+Na-2H]- 296.03204 165.6
[M]+ 275.05682 160.5
[M]- 275.05792 160.5
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

No patent data available for this compound.