CID 135415736

123994-77-4

Structural Information

Molecular Formula
C11H7ClFN5O
SMILES
C1=CC(=C(C=C1NC2=NC3=C(C(=O)N2)NC=N3)Cl)F
InChI
InChI=1S/C11H7ClFN5O/c12-6-3-5(1-2-7(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
QCVDQVZWWDKIKH-UHFFFAOYSA-N
Compound name
2-(3-chloro-4-fluoroanilino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

279.03232 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.03960 156.1
[M+Na]+ 302.02154 169.3
[M-H]- 278.02504 156.1
[M+NH4]+ 297.06614 169.2
[M+K]+ 317.99548 160.7
[M+H-H2O]+ 262.02958 146.6
[M+HCOO]- 324.03052 170.7
[M+CH3COO]- 338.04617 167.4
[M+Na-2H]- 300.00699 162.7
[M]+ 279.03177 156.3
[M]- 279.03287 156.3
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.