CID 951091

2-(4-fluorophenyl)-2-oxoethyl 1h-benzotriazol-1-ylacetate

Structural Information

Molecular Formula
C16H12FN3O3
SMILES
C1=CC=C2C(=C1)N=NN2CC(=O)OCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H12FN3O3/c17-12-7-5-11(6-8-12)15(21)10-23-16(22)9-20-14-4-2-1-3-13(14)18-19-20/h1-8H,9-10H2
InChIKey
LEXMOGPAKBADJX-UHFFFAOYSA-N
Compound name
[2-(4-fluorophenyl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

313.08627 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09355 169.4
[M+Na]+ 336.07549 182.5
[M+NH4]+ 331.12009 174.8
[M+K]+ 352.04943 178.3
[M-H]- 312.07899 169.4
[M+Na-2H]- 334.06094 176.0
[M]+ 313.08572 171.0
[M]- 313.08682 171.0
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.