CID 1424762

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

Structural Information

Molecular Formula
C17H14N4O5
SMILES
C1=CC=C2C(=C1)N=NN2CCC(=O)OCC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H14N4O5/c22-16(12-5-7-13(8-6-12)21(24)25)11-26-17(23)9-10-20-15-4-2-1-3-14(15)18-19-20/h1-8H,9-11H2
InChIKey
SFAGLVNNSWJJMX-UHFFFAOYSA-N
Compound name
[2-(4-nitrophenyl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

354.0964 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10368 178.3
[M+Na]+ 377.08562 184.6
[M-H]- 353.08912 182.6
[M+NH4]+ 372.13022 188.1
[M+K]+ 393.05956 177.0
[M+H-H2O]+ 337.09366 172.4
[M+HCOO]- 399.09460 199.3
[M+CH3COO]- 413.11025 205.4
[M+Na-2H]- 375.07107 185.0
[M]+ 354.09585 181.1
[M]- 354.09695 181.1
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.