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

91
Patents

179.0331 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04038 135.3
[M+Na]+ 202.02232 145.3
[M-H]- 178.02582 133.4
[M+NH4]+ 197.06692 149.6
[M+K]+ 217.99626 132.0
[M+H-H2O]+ 162.03036 137.5
[M+HCOO]- 224.03130 153.2
[M+CH3COO]- 238.04695 159.5
[M+Na-2H]- 200.00777 148.3
[M]+ 179.03255 129.9
[M]- 179.03365 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