CID 393816

Nsc696595

Structural Information

Molecular Formula
C13H9F2NO3
SMILES
C1=CC=C2C(=C1)N=C(O2)C(C(C3=CC=CO3)O)(F)F
InChI
InChI=1S/C13H9F2NO3/c14-13(15,11(17)10-6-3-7-18-10)12-16-8-4-1-2-5-9(8)19-12/h1-7,11,17H
InChIKey
POTNIXVIYAKWHM-UHFFFAOYSA-N
Compound name
2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-(furan-2-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.05505 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.06233 152.0
[M+Na]+ 288.04427 161.9
[M-H]- 264.04777 156.9
[M+NH4]+ 283.08887 168.3
[M+K]+ 304.01821 160.7
[M+H-H2O]+ 248.05231 145.0
[M+HCOO]- 310.05325 170.8
[M+CH3COO]- 324.06890 165.0
[M+Na-2H]- 286.02972 158.0
[M]+ 265.05450 154.0
[M]- 265.05560 154.0
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.