CID 10989469

69146-57-2

Structural Information

Molecular Formula

C₉H₁₅N₃

SMILES

C1=C(C=C(C=C1CN)CN)CN

InChI

InChI=1S/C9H15N3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6,10-12H2

InChIKey

IDWDEHYPSCTKFU-UHFFFAOYSA-N

Compound name

[3,5-bis(aminomethyl)phenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1054
Patents: 165.1266 Da
Monoisotopic Mass: -1.5
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]+	166.133876	136.0
[M+Na]+	188.115818	142.9
[M-H]-	164.119324	138.6
[M+NH4]+	183.160423	155.4
[M+K]+	204.089758	139.8
[M+H-H2O]+	148.123860	129.7
[M+HCOO]-	210.124801	161.7
[M+CH3COO]-	224.140451	186.6
[M+Na-2H]-	186.101266	140.5
[M]+	165.12605142	131.5
[M]-	165.12714858	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe