CID 9839129

88544-01-8

Structural Information

Molecular Formula

C₁₃H₈N₆O₃

SMILES

C1=CC=C2C(=C1)N=NN2OC(=O)ON3C4=CC=CC=C4N=N3

InChI

InChI=1S/C13H8N6O3/c20-13(21-18-11-7-3-1-5-9(11)14-16-18)22-19-12-8-4-2-6-10(12)15-17-19/h1-8H

InChIKey

PPQNDCSTOHZQEH-UHFFFAOYSA-N

Compound name

bis(benzotriazol-1-yl) carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3950
Patents: 296.0658 Da
Monoisotopic Mass: 2.9
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]+	297.07308	162.0
[M+Na]+	319.05502	174.7
[M-H]-	295.05852	164.9
[M+NH4]+	314.09962	174.3
[M+K]+	335.02896	170.4
[M+H-H2O]+	279.06306	151.4
[M+HCOO]-	341.06400	182.0
[M+CH3COO]-	355.07965	173.8
[M+Na-2H]-	317.04047	169.3
[M]+	296.06525	168.9
[M]-	296.06635	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe