CID 87615

18378-20-6

Structural Information

Molecular Formula
C13H10N4O3
SMILES
C1=CC=C(C=C1)CNC2=CC=C(C3=NON=C23)[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2
InChIKey
GZFKJMWBKTUNJS-UHFFFAOYSA-N
Compound name
N-benzyl-4-nitro-2,1,3-benzoxadiazol-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

609
Patents

270.0753 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08258 155.1
[M+Na]+ 293.06452 170.4
[M+NH4]+ 288.10912 162.8
[M+K]+ 309.03846 168.3
[M-H]- 269.06802 161.6
[M+Na-2H]- 291.04997 163.6
[M]+ 270.07475 159.0
[M]- 270.07585 159.0
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