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

186
Patents

163.03818 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.045456 128.8
[M+Na]+ 186.027398 139.7
[M-H]- 162.030904 128.9
[M+NH4]+ 181.072003 145.6
[M+K]+ 202.001338 131.9
[M+H-H2O]+ 146.035440 125.8
[M+HCOO]- 208.036381 149.5
[M+CH3COO]- 222.052031 166.7
[M+Na-2H]- 184.012846 141.6
[M]+ 163.03763142 127.3
[M]- 163.03872858 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