CID 137408242

Flizasertib

Structural Information

Molecular Formula
C15H14FN3O
SMILES
C1CC1C(=O)C2=NN3[C@@H](C[C@@H](C3=N2)F)C4=CC=CC=C4
InChI
InChI=1S/C15H14FN3O/c16-11-8-12(9-4-2-1-3-5-9)19-15(11)17-14(18-19)13(20)10-6-7-10/h1-5,10-12H,6-8H2/t11-,12-/m0/s1
InChIKey
LMXPZWQVDDSYHH-RYUDHWBXSA-N
Compound name
cyclopropyl-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

271.1121 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.119376 164.3
[M+Na]+ 294.101318 175.1
[M-H]- 270.104824 170.6
[M+NH4]+ 289.145923 176.2
[M+K]+ 310.075258 168.8
[M+H-H2O]+ 254.109360 154.9
[M+HCOO]- 316.110301 182.9
[M+CH3COO]- 330.125951 175.4
[M+Na-2H]- 292.086766 163.9
[M]+ 271.11155142 165.3
[M]- 271.11264858 165.3
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