CID 476924

[(5r)-3-[4-(4-cyanopyrazol-1-yl)-3-fluoro-phenyl]-4,5-dihydroisoxazol-5-yl]methylcarbamic acid

Structural Information

Molecular Formula
C15H12FN5O3
SMILES
C1[C@@H](ON=C1C2=CC(=C(C=C2)N3C=C(C=N3)C#N)F)CNC(=O)O
InChI
InChI=1S/C15H12FN5O3/c16-12-3-10(13-4-11(24-20-13)7-18-15(22)23)1-2-14(12)21-8-9(5-17)6-19-21/h1-3,6,8,11,18H,4,7H2,(H,22,23)/t11-/m1/s1
InChIKey
UXUWYPZPHLQJMQ-LLVKDONJSA-N
Compound name
[(5R)-3-[4-(4-cyanopyrazol-1-yl)-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0924 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09968 169.2
[M+Na]+ 352.08162 178.5
[M-H]- 328.08512 171.4
[M+NH4]+ 347.12622 178.1
[M+K]+ 368.05556 174.1
[M+H-H2O]+ 312.08966 151.6
[M+HCOO]- 374.09060 184.1
[M+CH3COO]- 388.10625 177.6
[M+Na-2H]- 350.06707 168.6
[M]+ 329.09185 163.4
[M]- 329.09295 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.