CID 502243

2,4-difluoro-5-((2r,4s,5r)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-benzonitrile

Structural Information

Molecular Formula
C12H11F2NO3
SMILES
C1[C@@H]([C@H](O[C@H]1C2=C(C=C(C(=C2)C#N)F)F)CO)O
InChI
InChI=1S/C12H11F2NO3/c13-8-2-9(14)7(1-6(8)4-15)11-3-10(17)12(5-16)18-11/h1-2,10-12,16-17H,3,5H2/t10-,11+,12+/m0/s1
InChIKey
MMLWDMXXHOXLDJ-QJPTWQEYSA-N
Compound name
2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.0707 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07798 149.2
[M+Na]+ 278.05992 160.4
[M-H]- 254.06342 151.2
[M+NH4]+ 273.10452 164.1
[M+K]+ 294.03386 156.1
[M+H-H2O]+ 238.06796 135.7
[M+HCOO]- 300.06890 163.8
[M+CH3COO]- 314.08455 201.6
[M+Na-2H]- 276.04537 149.8
[M]+ 255.07015 141.6
[M]- 255.07125 141.6
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

No patent data available for this compound.