CID 198739

1,3-propanediol, 2-methyl-2-((phenylmethyl)amino)-, hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₇NO₂

SMILES

CC(CO)(CO)NCC1=CC=CC=C1

InChI

InChI=1S/C11H17NO2/c1-11(8-13,9-14)12-7-10-5-3-2-4-6-10/h2-6,12-14H,7-9H2,1H3

InChIKey

KKZVNNFFJBMXGC-UHFFFAOYSA-N

Compound name

2-(benzylamino)-2-methylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 30
Patents: 195.12593 Da
Monoisotopic Mass: 0.2
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]+	196.133206	144.5
[M+Na]+	218.115148	149.7
[M-H]-	194.118654	145.0
[M+NH4]+	213.159753	162.2
[M+K]+	234.089088	146.8
[M+H-H2O]+	178.123190	138.9
[M+HCOO]-	240.124131	165.3
[M+CH3COO]-	254.139781	181.4
[M+Na-2H]-	216.100596	151.6
[M]+	195.12538142	143.0
[M]-	195.12647858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe