CID 356303

Nsc611543

Structural Information

Molecular Formula
C13H10N4O4
SMILES
COC1=CC=C(C=C1)NC2=CC=C(C3=NON=C23)[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O4/c1-20-9-4-2-8(3-5-9)14-10-6-7-11(17(18)19)13-12(10)15-21-16-13/h2-7,14H,1H3
InChIKey
VPYJTIKECFSHKZ-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

286.0702 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07748 158.2
[M+Na]+ 309.05942 167.0
[M-H]- 285.06292 165.2
[M+NH4]+ 304.10402 171.3
[M+K]+ 325.03336 160.6
[M+H-H2O]+ 269.06746 153.6
[M+HCOO]- 331.06840 183.6
[M+CH3COO]- 345.08405 195.9
[M+Na-2H]- 307.04487 169.3
[M]+ 286.06965 161.2
[M]- 286.07075 161.2
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