CID 49750

Brn 0528513

Structural Information

Molecular Formula

C₁₃H₁₀ClN₃

SMILES

CC1=NC(=CC=C1)C2=NC3=C(N2)C=C(C=C3)Cl

InChI

InChI=1S/C13H10ClN3/c1-8-3-2-4-11(15-8)13-16-10-6-5-9(14)7-12(10)17-13/h2-7H,1H3,(H,16,17)

InChIKey

DIFHNJNBZCBMEY-UHFFFAOYSA-N

Compound name

6-chloro-2-(6-methyl-2-pyridinyl)-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 243.05632 Da
Monoisotopic Mass: 3.1
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]+	244.063596	152.0
[M+Na]+	266.045538	164.6
[M-H]-	242.049044	155.1
[M+NH4]+	261.090143	168.8
[M+K]+	282.019478	157.0
[M+H-H2O]+	226.053580	143.5
[M+HCOO]-	288.054521	168.4
[M+CH3COO]-	302.070171	164.7
[M+Na-2H]-	264.030986	158.5
[M]+	243.05577142	154.5
[M]-	243.05686858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe