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]+ 314.093546 168.8
[M+Na]+ 336.075488 178.3
[M-H]- 312.078994 171.8
[M+NH4]+ 331.120093 181.6
[M+K]+ 352.049428 173.7
[M+H-H2O]+ 296.083530 158.1
[M+HCOO]- 358.084471 188.3
[M+CH3COO]- 372.100121 203.9
[M+Na-2H]- 334.060936 172.8
[M]+ 313.08572142 172.3
[M]- 313.08681858 172.3
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.