CID 677493

2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethanone

Structural Information

Molecular Formula
C14H10N4O3
SMILES
C1=CC=C2C(=C1)N=NN2CC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H10N4O3/c19-14(10-5-7-11(8-6-10)18(20)21)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9H2
InChIKey
XJLCWAVWERRVAR-UHFFFAOYSA-N
Compound name
2-(benzotriazol-1-yl)-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

282.0753 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.082576 159.9
[M+Na]+ 305.064518 168.2
[M-H]- 281.068024 164.5
[M+NH4]+ 300.109123 173.0
[M+K]+ 321.038458 160.0
[M+H-H2O]+ 265.072560 154.6
[M+HCOO]- 327.073501 182.5
[M+CH3COO]- 341.089151 193.2
[M+Na-2H]- 303.049966 168.7
[M]+ 282.07475142 160.6
[M]- 282.07584858 160.6
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.