CID 164664

Nsd-1034

Structural Information

Molecular Formula

C₈H₁₂N₂O

SMILES

CN(CC1=CC(=CC=C1)O)N

InChI

InChI=1S/C8H12N2O/c1-10(9)6-7-3-2-4-8(11)5-7/h2-5,11H,6,9H2,1H3

InChIKey

BJJDPKGXTMVSKI-UHFFFAOYSA-N

Compound name

3-[[amino(methyl)amino]methyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 10
Patents: 152.09496 Da
Monoisotopic Mass: 0.5
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]+	153.10224	131.2
[M+Na]+	175.08418	138.0
[M-H]-	151.08768	134.7
[M+NH4]+	170.12878	151.6
[M+K]+	191.05812	136.9
[M+H-H2O]+	135.09222	125.1
[M+HCOO]-	197.09316	156.7
[M+CH3COO]-	211.10881	181.4
[M+Na-2H]-	173.06963	137.5
[M]+	152.09441	129.4
[M]-	152.09551	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe