CID 476925

[(5r)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,5-dihydroisoxazol-5-yl]methylcarbamic acid

Structural Information

Molecular Formula
C13H12FN5O3
SMILES
C1[C@@H](ON=C1C2=CC(=C(C=C2)N3C=NC=N3)F)CNC(=O)O
InChI
InChI=1S/C13H12FN5O3/c14-10-3-8(1-2-12(10)19-7-15-6-17-19)11-4-9(22-18-11)5-16-13(20)21/h1-3,6-7,9,16H,4-5H2,(H,20,21)/t9-/m1/s1
InChIKey
NWDZASAWDFUARV-SECBINFHSA-N
Compound name
[(5R)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.0924 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09968 164.5
[M+Na]+ 328.08162 172.7
[M-H]- 304.08512 168.4
[M+NH4]+ 323.12622 174.8
[M+K]+ 344.05556 169.7
[M+H-H2O]+ 288.08966 153.8
[M+HCOO]- 350.09060 182.8
[M+CH3COO]- 364.10625 174.9
[M+Na-2H]- 326.06707 165.7
[M]+ 305.09185 164.1
[M]- 305.09295 164.1
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.