CID 87615

7-nitro-n-(benzyl)benzofurazan-4-amine

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

625
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 154.6
[M+Na]+ 293.06452 162.8
[M-H]- 269.06802 161.2
[M+NH4]+ 288.10912 168.2
[M+K]+ 309.03846 155.8
[M+H-H2O]+ 253.07256 150.0
[M+HCOO]- 315.07350 179.9
[M+CH3COO]- 329.08915 192.6
[M+Na-2H]- 291.04997 166.2
[M]+ 270.07475 155.9
[M]- 270.07585 155.9
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