CID 3837912

678173-46-1

Structural Information

Molecular Formula

C₁₀H₉N₅O₂S

SMILES

CN1C=CN=C1S(=O)(=O)N2C3=CC=CC=C3N=N2

InChI

InChI=1S/C10H9N5O2S/c1-14-7-6-11-10(14)18(16,17)15-9-5-3-2-4-8(9)12-13-15/h2-7H,1H3

InChIKey

KDGLMFWCSIJBNN-UHFFFAOYSA-N

Compound name

1-(1-methylimidazol-2-yl)sulfonylbenzotriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 263.0477 Da
Monoisotopic Mass: 0.8
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]+	264.05498	158.0
[M+Na]+	286.03692	172.1
[M-H]-	262.04042	161.7
[M+NH4]+	281.08152	173.6
[M+K]+	302.01086	168.0
[M+H-H2O]+	246.04496	150.5
[M+HCOO]-	308.04590	174.4
[M+CH3COO]-	322.06155	171.0
[M+Na-2H]-	284.02237	161.9
[M]+	263.04715	164.2
[M]-	263.04825	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe