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]+ 283.08258 159.9
[M+Na]+ 305.06452 168.2
[M-H]- 281.06802 164.5
[M+NH4]+ 300.10912 173.0
[M+K]+ 321.03846 160.0
[M+H-H2O]+ 265.07256 154.6
[M+HCOO]- 327.07350 182.5
[M+CH3COO]- 341.08915 193.2
[M+Na-2H]- 303.04997 168.7
[M]+ 282.07475 160.6
[M]- 282.07585 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.