CID 11492342

Schembl291484

Structural Information

Molecular Formula

C₁₃H₁₈N₄

SMILES

CC1=C(C=CC(=C1)NCCCN2C=CN=C2)N

InChI

InChI=1S/C13H18N4/c1-11-9-12(3-4-13(11)14)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7,14H2,1H3

InChIKey

CDUWBJWAFZKYOF-UHFFFAOYSA-N

Compound name

4-N-(3-imidazol-1-ylpropyl)-2-methylbenzene-1,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1255
Patents: 230.15315 Da
Monoisotopic Mass: 1.7
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]+	231.160426	152.4
[M+Na]+	253.142368	159.6
[M-H]-	229.145874	156.3
[M+NH4]+	248.186973	168.9
[M+K]+	269.116308	155.3
[M+H-H2O]+	213.150410	143.4
[M+HCOO]-	275.151351	176.9
[M+CH3COO]-	289.167001	195.7
[M+Na-2H]-	251.127816	157.1
[M]+	230.15260142	151.4
[M]-	230.15369858	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe