CID 135455586

Sr 4308

Structural Information

Molecular Formula
C7H5ClN4O2
SMILES
C1=CC2=C(C=C1Cl)[N+](=C(N=[N+]2[O-])N)[O-]
InChI
InChI=1S/C7H5ClN4O2/c8-4-1-2-5-6(3-4)11(13)7(9)10-12(5)14/h1-3H,(H2,9,10)
InChIKey
FJUGBXQAYWGSSI-UHFFFAOYSA-N
Compound name
6-chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

212.0101 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.01738 142.2
[M+Na]+ 234.99932 152.3
[M-H]- 211.00282 140.3
[M+NH4]+ 230.04392 156.0
[M+K]+ 250.97326 138.4
[M+H-H2O]+ 195.00736 144.7
[M+HCOO]- 257.00830 156.7
[M+CH3COO]- 271.02395 169.8
[M+Na-2H]- 232.98477 153.6
[M]+ 212.00955 138.3
[M]- 212.01065 138.3
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

No patent data available for this compound.