CID 504232

3-amino-7-chloro-1,2,4-benzotriazine-1-oxide

Structural Information

Molecular Formula
C7H5ClN4O
SMILES
C1=CC2=C(C=C1Cl)[N+](=NC(=N2)N)[O-]
InChI
InChI=1S/C7H5ClN4O/c8-4-1-2-5-6(3-4)12(13)11-7(9)10-5/h1-3H,(H2,9,10,11)
InChIKey
OXILOAZZXVNKSG-UHFFFAOYSA-N
Compound name
7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

36
Patents

196.01518 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.022456 135.9
[M+Na]+ 219.004398 147.0
[M-H]- 195.007904 135.2
[M+NH4]+ 214.049003 151.9
[M+K]+ 234.978338 137.5
[M+H-H2O]+ 179.012440 133.7
[M+HCOO]- 241.013381 151.9
[M+CH3COO]- 255.029031 174.4
[M+Na-2H]- 216.989846 146.9
[M]+ 196.01463142 134.3
[M]- 196.01572858 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe