CID 358960

1,2,4-benzotriazine, 1,4-dioxide

Structural Information

Molecular Formula
C7H5N3O2
SMILES
C1=CC=C2C(=C1)N(N=C[N+]2=O)[O-]
InChI
InChI=1S/C7H5N3O2/c11-9-5-8-10(12)7-4-2-1-3-6(7)9/h1-5H
InChIKey
GTLQQCMKADHZLK-UHFFFAOYSA-N
Compound name
1-oxido-1,2,4-benzotriazin-4-ium 4-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

163.03818 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.04546 128.8
[M+Na]+ 186.02740 139.7
[M-H]- 162.03090 128.9
[M+NH4]+ 181.07200 145.6
[M+K]+ 202.00134 131.9
[M+H-H2O]+ 146.03544 125.8
[M+HCOO]- 208.03638 149.5
[M+CH3COO]- 222.05203 166.7
[M+Na-2H]- 184.01285 141.6
[M]+ 163.03763 127.3
[M]- 163.03873 127.3
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