CID 584570

2,1,3-benzoxadiazol-4-amine

Structural Information

Molecular Formula
C6H5N3O
SMILES
C1=CC2=NON=C2C(=C1)N
InChI
InChI=1S/C6H5N3O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2
InChIKey
IPCMVRZVNJHUHR-UHFFFAOYSA-N
Compound name
2,1,3-benzoxadiazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

66
Patents

135.04326 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.05054 120.8
[M+Na]+ 158.03248 132.2
[M-H]- 134.03598 123.9
[M+NH4]+ 153.07708 141.3
[M+K]+ 174.00642 130.9
[M+H-H2O]+ 118.04052 114.1
[M+HCOO]- 180.04146 145.6
[M+CH3COO]- 194.05711 136.1
[M+Na-2H]- 156.01793 131.6
[M]+ 135.04271 122.4
[M]- 135.04381 122.4
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