CID 51341377

X5i03tzq8d

Structural Information

Molecular Formula

C₁₁H₁₆N₅O

SMILES

CN(C)C(=[N+](C)C)N1C2=CC=CC=C2[N+](=N1)[O-]

InChI

InChI=1S/C11H16N5O/c1-13(2)11(14(3)4)15-9-7-5-6-8-10(9)16(17)12-15/h5-8H,1-4H3/q+1

InChIKey

OCAFBWCIHWDTKE-UHFFFAOYSA-N

Compound name

[dimethylamino-(3-oxidobenzotriazol-3-ium-1-yl)methylidene]-dimethylazanium

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 13
References: 298
Patents: 234.13548 Da
Monoisotopic Mass: 1.3
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]+	235.14276	149.0
[M+Na]+	257.12470	163.9
[M+NH4]+	252.16930	157.4
[M+K]+	273.09864	163.4
[M-H]-	233.12820	153.3
[M+Na-2H]-	255.11015	155.8
[M]+	234.13493	152.5
[M]-	234.13603	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe