CID 81689696

Ly3143921 (hydrate)

Structural Information

Molecular Formula
C16H12FN5O
SMILES
C[C@@]1(C2=C(C=C(C=C2)C3=CNN=C3)C(=O)N1)C4=NC=NC=C4F
InChI
InChI=1S/C16H12FN5O/c1-16(14-13(17)7-18-8-19-14)12-3-2-9(10-5-20-21-6-10)4-11(12)15(23)22-16/h2-8H,1H3,(H,20,21)(H,22,23)/t16-/m1/s1
InChIKey
KNLVLWZENYQYRT-MRXNPFEDSA-N
Compound name
(3R)-3-(5-fluoropyrimidin-4-yl)-3-methyl-6-(1H-pyrazol-4-yl)-2H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

13
Patents

309.1026 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10988 170.0
[M+Na]+ 332.09182 183.2
[M+NH4]+ 327.13642 176.9
[M+K]+ 348.06576 178.9
[M-H]- 308.09532 170.7
[M+Na-2H]- 330.07727 177.6
[M]+ 309.10205 172.0
[M]- 309.10315 172.0
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