CID 28895082

3-(5-chloro-1h-1,3-benzodiazol-2-yl)aniline

Structural Information

Molecular Formula

C₁₃H₁₀ClN₃

SMILES

C1=CC(=CC(=C1)N)C2=NC3=C(N2)C=C(C=C3)Cl

InChI

InChI=1S/C13H10ClN3/c14-9-4-5-11-12(7-9)17-13(16-11)8-2-1-3-10(15)6-8/h1-7H,15H2,(H,16,17)

InChIKey

YZQUKSBWROTNDO-UHFFFAOYSA-N

Compound name

3-(6-chloro-1H-benzimidazol-2-yl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 243.05632 Da
Monoisotopic Mass: 3.2
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	151.6
[M+Na]+	266.045538	163.4
[M-H]-	242.049044	155.7
[M+NH4]+	261.090143	169.3
[M+K]+	282.019478	155.6
[M+H-H2O]+	226.053580	144.1
[M+HCOO]-	288.054521	169.9
[M+CH3COO]-	302.070171	164.3
[M+Na-2H]-	264.030986	157.8
[M]+	243.05577142	152.3
[M]-	243.05686858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe