CID 135434859

Chembl160298

Structural Information

Molecular Formula
C18H19FN4O
SMILES
C1CCCC(CC1)NC2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H19FN4O/c19-13-9-7-12(8-10-13)16-15(11-20)17(24)23-18(22-16)21-14-5-3-1-2-4-6-14/h7-10,14H,1-6H2,(H2,21,22,23,24)
InChIKey
JSRGLKBFIHPCNU-UHFFFAOYSA-N
Compound name
2-(cycloheptylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.1543 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.16158 176.2
[M+Na]+ 349.14352 182.8
[M-H]- 325.14702 179.1
[M+NH4]+ 344.18812 184.1
[M+K]+ 365.11746 179.8
[M+H-H2O]+ 309.15156 159.2
[M+HCOO]- 371.15250 188.7
[M+CH3COO]- 385.16815 182.8
[M+Na-2H]- 347.12897 177.1
[M]+ 326.15375 162.5
[M]- 326.15485 162.5
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.