CID 476922

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

Structural Information

Molecular Formula
C16H13FN4O3
SMILES
C1[C@@H](ON=C1C2=CC(=C(C=C2)N3C=CC(=C3)C#N)F)CNC(=O)O
InChI
InChI=1S/C16H13FN4O3/c17-13-5-11(14-6-12(24-20-14)8-19-16(22)23)1-2-15(13)21-4-3-10(7-18)9-21/h1-5,9,12,19H,6,8H2,(H,22,23)/t12-/m1/s1
InChIKey
LJYBHQUOBUEJJM-GFCCVEGCSA-N
Compound name
[(5R)-3-[4-(3-cyanopyrrol-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

328.09717 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10445 171.9
[M+Na]+ 351.08639 181.3
[M-H]- 327.08989 175.4
[M+NH4]+ 346.13099 182.3
[M+K]+ 367.06033 176.4
[M+H-H2O]+ 311.09443 155.2
[M+HCOO]- 373.09537 187.9
[M+CH3COO]- 387.11102 216.0
[M+Na-2H]- 349.07184 170.9
[M]+ 328.09662 166.1
[M]- 328.09772 166.1
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.