CID 356304

Nsc611544

Structural Information

Molecular Formula
C12H7ClN4O3
SMILES
C1=CC(=CC=C1NC2=CC=C(C3=NON=C23)[N+](=O)[O-])Cl
InChI
InChI=1S/C12H7ClN4O3/c13-7-1-3-8(4-2-7)14-9-5-6-10(17(18)19)12-11(9)15-20-16-12/h1-6,14H
InChIKey
BOAJDMIDSSIIGG-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

290.02066 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.02794 159.3
[M+Na]+ 313.00988 169.0
[M-H]- 289.01338 165.8
[M+NH4]+ 308.05448 173.0
[M+K]+ 328.98382 161.0
[M+H-H2O]+ 273.01792 155.4
[M+HCOO]- 335.01886 179.9
[M+CH3COO]- 349.03451 194.4
[M+Na-2H]- 310.99533 169.7
[M]+ 290.02011 162.7
[M]- 290.02121 162.7
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