CID 135435051

123994-81-0

Structural Information

Molecular Formula
C11H7Cl2N5O
SMILES
C1=CC(=C(C=C1NC2=NC3=C(C(=O)N2)NC=N3)Cl)Cl
InChI
InChI=1S/C11H7Cl2N5O/c12-6-2-1-5(3-7(6)13)16-11-17-9-8(10(19)18-11)14-4-15-9/h1-4H,(H3,14,15,16,17,18,19)
InChIKey
RZBANNTZMKJFNR-UHFFFAOYSA-N
Compound name
2-(3,4-dichloroanilino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

295.00278 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.01006 159.4
[M+Na]+ 317.99200 172.6
[M-H]- 293.99550 159.8
[M+NH4]+ 313.03660 172.2
[M+K]+ 333.96594 163.8
[M+H-H2O]+ 278.00004 150.9
[M+HCOO]- 340.00098 169.8
[M+CH3COO]- 354.01663 170.3
[M+Na-2H]- 315.97745 165.6
[M]+ 295.00223 161.5
[M]- 295.00333 161.5
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.