CID 503928

Schembl5826878

Structural Information

Molecular Formula

C₁₃H₁₄ClN₃

SMILES

C1CCC2=C(C1)N=CN2NC3=CC(=CC=C3)Cl

InChI

InChI=1S/C13H14ClN3/c14-10-4-3-5-11(8-10)16-17-9-15-12-6-1-2-7-13(12)17/h3-5,8-9,16H,1-2,6-7H2

InChIKey

JQSWDCGQVFHWOG-UHFFFAOYSA-N

Compound name

N-(3-chlorophenyl)-4,5,6,7-tetrahydrobenzimidazol-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 247.08763 Da
Monoisotopic Mass: 3.7
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]+	248.09491	154.4
[M+Na]+	270.07685	162.5
[M-H]-	246.08035	158.7
[M+NH4]+	265.12145	172.1
[M+K]+	286.05079	156.5
[M+H-H2O]+	230.08489	145.8
[M+HCOO]-	292.08583	170.5
[M+CH3COO]-	306.10148	166.0
[M+Na-2H]-	268.06230	159.6
[M]+	247.08708	152.9
[M]-	247.08818	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe