CID 135435050

123994-80-9

Structural Information

Molecular Formula
C11H7F2N5O
SMILES
C1=CC(=C(C=C1NC2=NC3=C(C(=O)N2)NC=N3)F)F
InChI
InChI=1S/C11H7F2N5O/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
BUWKCTNPZMZBFW-UHFFFAOYSA-N
Compound name
2-(3,4-difluoroanilino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

263.06186 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.06914 153.0
[M+Na]+ 286.05108 165.7
[M-H]- 262.05458 152.0
[M+NH4]+ 281.09568 165.8
[M+K]+ 302.02502 157.9
[M+H-H2O]+ 246.05912 142.4
[M+HCOO]- 308.06006 171.3
[M+CH3COO]- 322.07571 164.2
[M+Na-2H]- 284.03653 159.5
[M]+ 263.06131 150.2
[M]- 263.06241 150.2
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.