CID 393818

Nsc696597

Structural Information

Molecular Formula
C16H10F2N2O2
SMILES
C1=CC=C2C(=C1)N=C(O2)C(C(C3=CC=C(C=C3)C#N)O)(F)F
InChI
InChI=1S/C16H10F2N2O2/c17-16(18,14(21)11-7-5-10(9-19)6-8-11)15-20-12-3-1-2-4-13(12)22-15/h1-8,14,21H
InChIKey
ONJNAACJTUUFBX-UHFFFAOYSA-N
Compound name
4-[2-(1,3-benzoxazol-2-yl)-2,2-difluoro-1-hydroxyethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.07104 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07832 168.9
[M+Na]+ 323.06026 180.5
[M-H]- 299.06376 170.6
[M+NH4]+ 318.10486 181.3
[M+K]+ 339.03420 174.1
[M+H-H2O]+ 283.06830 153.0
[M+HCOO]- 345.06924 183.0
[M+CH3COO]- 359.08489 178.4
[M+Na-2H]- 321.04571 173.1
[M]+ 300.07049 163.5
[M]- 300.07159 163.5
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.