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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	213.01738	141.1
[M+Na]+	234.99932	159.0
[M+NH4]+	230.04392	149.5
[M+K]+	250.97326	156.2
[M-H]-	211.00282	144.7
[M+Na-2H]-	232.98477	147.3
[M]+	212.00955	144.9
[M]-	212.01065	144.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.