CID 79983418

2172531-39-2

Structural Information

Molecular Formula

C₁₂H₁₄ClN₃

SMILES

C1=CC(=CC=C1CN2C=C(N=C2)CCN)Cl

InChI

InChI=1S/C12H14ClN3/c13-11-3-1-10(2-4-11)7-16-8-12(5-6-14)15-9-16/h1-4,8-9H,5-7,14H2

InChIKey

XQWAHENIDKJIKW-UHFFFAOYSA-N

Compound name

2-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 235.08763 Da
Monoisotopic Mass: 1.6
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]+	236.094906	152.4
[M+Na]+	258.076848	161.5
[M-H]-	234.080354	155.9
[M+NH4]+	253.121453	169.7
[M+K]+	274.050788	155.7
[M+H-H2O]+	218.084890	144.1
[M+HCOO]-	280.085831	171.2
[M+CH3COO]-	294.101481	164.6
[M+Na-2H]-	256.062296	156.2
[M]+	235.08708142	153.5
[M]-	235.08817858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.