CID 135434870

Chembl348124

Structural Information

Molecular Formula
C17H18FN5O2
SMILES
C1COCCN1CCNC2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H18FN5O2/c18-13-3-1-12(2-4-13)15-14(11-19)16(24)22-17(21-15)20-5-6-23-7-9-25-10-8-23/h1-4H,5-10H2,(H2,20,21,22,24)
InChIKey
XEWLVCBOTYRGAR-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-2-(2-morpholin-4-ylethylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.14444 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.15172 177.0
[M+Na]+ 366.13366 184.6
[M-H]- 342.13716 177.5
[M+NH4]+ 361.17826 181.9
[M+K]+ 382.10760 178.1
[M+H-H2O]+ 326.14170 157.9
[M+HCOO]- 388.14264 187.8
[M+CH3COO]- 402.15829 183.2
[M+Na-2H]- 364.11911 179.3
[M]+ 343.14389 166.9
[M]- 343.14499 166.9
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.