CID 2836600

413611-93-5

Structural Information

Molecular Formula
C18H12N4O3
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2NC3=CC=C(C4=NON=C34)[N+](=O)[O-]
InChI
InChI=1S/C18H12N4O3/c23-22(24)16-11-10-15(17-18(16)21-25-20-17)19-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11,19H
InChIKey
KMJPYSQOCBYMCF-UHFFFAOYSA-N
Compound name
4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

49
Patents

332.09094 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09822 172.2
[M+Na]+ 355.08016 179.8
[M-H]- 331.08366 181.8
[M+NH4]+ 350.12476 182.7
[M+K]+ 371.05410 171.3
[M+H-H2O]+ 315.08820 166.0
[M+HCOO]- 377.08914 196.6
[M+CH3COO]- 391.10479 205.0
[M+Na-2H]- 353.06561 182.5
[M]+ 332.09039 172.8
[M]- 332.09149 172.8
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