CID 3132192

[2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate

Structural Information

Molecular Formula
C17H14FN3O3
SMILES
C1=CC=C2C(=C1)N=NN2CCC(=O)OCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H14FN3O3/c18-13-7-5-12(6-8-13)16(22)11-24-17(23)9-10-21-15-4-2-1-3-14(15)19-20-21/h1-8H,9-11H2
InChIKey
FRLOXIGXSFMMCC-UHFFFAOYSA-N
Compound name
[2-(4-fluorophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

327.10193 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10921 173.4
[M+Na]+ 350.09115 182.4
[M-H]- 326.09465 176.2
[M+NH4]+ 345.13575 185.6
[M+K]+ 366.06509 177.6
[M+H-H2O]+ 310.09919 162.4
[M+HCOO]- 372.10013 192.5
[M+CH3COO]- 386.11578 206.8
[M+Na-2H]- 348.07660 176.8
[M]+ 327.10138 177.2
[M]- 327.10248 177.2
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.