CID 360889

Nsc623596

Structural Information

Molecular Formula
C8H8N4O
SMILES
CN1C2=CC=CC=C2[N+](=NC1=N)[O-]
InChI
InChI=1S/C8H8N4O/c1-11-6-4-2-3-5-7(6)12(13)10-8(11)9/h2-5,9H,1H3
InChIKey
TVERWXXWVJCVKY-UHFFFAOYSA-N
Compound name
4-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

176.06981 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07709 133.5
[M+Na]+ 199.05903 144.2
[M-H]- 175.06253 133.8
[M+NH4]+ 194.10363 150.0
[M+K]+ 215.03297 135.5
[M+H-H2O]+ 159.06707 130.6
[M+HCOO]- 221.06801 154.8
[M+CH3COO]- 235.08366 173.4
[M+Na-2H]- 197.04448 145.7
[M]+ 176.06926 130.7
[M]- 176.07036 130.7
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