CID 135435046

131933-80-7

Structural Information

Molecular Formula
C11H8FN5O
SMILES
C1=CC(=CC=C1NC2=NC3=C(C(=O)N2)NC=N3)F
InChI
InChI=1S/C11H8FN5O/c12-6-1-3-7(4-2-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)
InChIKey
PMAXALSSLOGZST-UHFFFAOYSA-N
Compound name
2-(4-fluoroanilino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

245.07129 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.07857 149.7
[M+Na]+ 268.06051 161.4
[M-H]- 244.06401 149.7
[M+NH4]+ 263.10511 163.0
[M+K]+ 284.03445 154.1
[M+H-H2O]+ 228.06855 139.8
[M+HCOO]- 290.06949 169.1
[M+CH3COO]- 304.08514 161.1
[M+Na-2H]- 266.04596 157.6
[M]+ 245.07074 147.6
[M]- 245.07184 147.6
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