CID 601894

10199-91-4

Structural Information

Molecular Formula
C6H4N4O3
SMILES
C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])N
InChI
InChI=1S/C6H4N4O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H,7H2
InChIKey
YXKOGLINWAPXPE-UHFFFAOYSA-N
Compound name
4-nitro-2,1,3-benzoxadiazol-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

891
Patents

180.02834 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03562 128.7
[M+Na]+ 203.01756 139.0
[M-H]- 179.02106 132.3
[M+NH4]+ 198.06216 146.4
[M+K]+ 218.99150 133.9
[M+H-H2O]+ 163.02560 126.2
[M+HCOO]- 225.02654 154.5
[M+CH3COO]- 239.04219 174.6
[M+Na-2H]- 201.00301 140.7
[M]+ 180.02779 129.2
[M]- 180.02889 129.2
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