CID 476921

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

Structural Information

Molecular Formula
C15H14FN3O3
SMILES
C1[C@@H](ON=C1C2=CC(=C(C=C2)N3C=CC=C3)F)CNC(=O)O
InChI
InChI=1S/C15H14FN3O3/c16-12-7-10(3-4-14(12)19-5-1-2-6-19)13-8-11(22-18-13)9-17-15(20)21/h1-7,11,17H,8-9H2,(H,20,21)/t11-/m1/s1
InChIKey
OUDHMZMQOZTGFL-LLVKDONJSA-N
Compound name
[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.10193 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10921 165.6
[M+Na]+ 326.09115 173.0
[M-H]- 302.09465 171.8
[M+NH4]+ 321.13575 178.9
[M+K]+ 342.06509 170.0
[M+H-H2O]+ 286.09919 156.4
[M+HCOO]- 348.10013 186.0
[M+CH3COO]- 362.11578 201.0
[M+Na-2H]- 324.07660 166.2
[M]+ 303.10138 165.0
[M]- 303.10248 165.0
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.