CID 99555

2,1,3-benzoxadiazol-4-amine, n-[(4-methoxyphenyl)methyl]-7-nitro-

Structural Information

Molecular Formula
C14H12N4O4
SMILES
COC1=CC=C(C=C1)CNC2=CC=C(C3=NON=C23)[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O4/c1-21-10-4-2-9(3-5-10)8-15-11-6-7-12(18(19)20)14-13(11)16-22-17-14/h2-7,15H,8H2,1H3
InChIKey
IENONFJSMWUIQQ-UHFFFAOYSA-N
Compound name
N-[(4-methoxyphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

92
Patents

300.08585 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09313 163.0
[M+Na]+ 323.07507 171.3
[M-H]- 299.07857 169.8
[M+NH4]+ 318.11967 175.6
[M+K]+ 339.04901 164.8
[M+H-H2O]+ 283.08311 158.2
[M+HCOO]- 345.08405 188.0
[M+CH3COO]- 359.09970 198.9
[M+Na-2H]- 321.06052 173.6
[M]+ 300.08530 166.3
[M]- 300.08640 166.3
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