CID 7577

4,4'-methylenedianiline

Structural Information

Molecular Formula

C₁₃H₁₄N₂

SMILES

C1=CC(=CC=C1CC2=CC=C(C=C2)N)N

InChI

InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

InChIKey

YBRVSVVVWCFQMG-UHFFFAOYSA-N

Compound name

4-[(4-aminophenyl)methyl]aniline

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 265
References: 113167
Patents: 198.11569 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]+	199.12297	143.4
[M+Na]+	221.10491	150.8
[M-H]-	197.10841	149.6
[M+NH4]+	216.14951	161.8
[M+K]+	237.07885	146.3
[M+H-H2O]+	181.11295	136.3
[M+HCOO]-	243.11389	169.0
[M+CH3COO]-	257.12954	189.8
[M+Na-2H]-	219.09036	149.4
[M]+	198.11514	139.7
[M]-	198.11624	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe