CID 135455447

1,2,4-benzotriazin-3(2h)-one, 1,4-dioxide, sodium salt

Structural Information

Molecular Formula
C7H5N3O3
SMILES
C1=CC2=[N+](C(=O)N[N+](=C2C=C1)[O-])[O-]
InChI
InChI=1S/C7H5N3O3/c11-7-8-10(13)6-4-2-1-3-5(6)9(7)12/h1-4H,(H,8,11)
InChIKey
UNOIJXLSRIRQIV-UHFFFAOYSA-N
Compound name
1,4-dioxido-2H-1,2,4-benzotriazine-1,4-diium-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

179.0331 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.040376 135.3
[M+Na]+ 202.022318 145.3
[M-H]- 178.025824 133.4
[M+NH4]+ 197.066923 149.6
[M+K]+ 217.996258 132.0
[M+H-H2O]+ 162.030360 137.5
[M+HCOO]- 224.031301 153.2
[M+CH3COO]- 238.046951 159.5
[M+Na-2H]- 200.007766 148.3
[M]+ 179.03255142 129.9
[M]- 179.03364858 129.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe