CID 710799

4231-71-4

Structural Information

Molecular Formula
C13H8N4O3
SMILES
C1=CC=C2C(=C1)N=NN2C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H8N4O3/c18-13(9-5-7-10(8-6-9)17(19)20)16-12-4-2-1-3-11(12)14-15-16/h1-8H
InChIKey
QVSHSQXCFXHFMN-UHFFFAOYSA-N
Compound name
benzotriazol-1-yl-(4-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

268.05963 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.06691 155.4
[M+Na]+ 291.04885 164.3
[M-H]- 267.05235 160.3
[M+NH4]+ 286.09345 169.2
[M+K]+ 307.02279 156.2
[M+H-H2O]+ 251.05689 150.4
[M+HCOO]- 313.05783 178.4
[M+CH3COO]- 327.07348 189.6
[M+Na-2H]- 289.03430 164.7
[M]+ 268.05908 155.7
[M]- 268.06018 155.7
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

patents stripe