CID 95655

N-methyldiisopropanolamine

Structural Information

Molecular Formula

C₇H₁₇NO₂

SMILES

CC(CN(C)CC(C)O)O

InChI

InChI=1S/C7H17NO2/c1-6(9)4-8(3)5-7(2)10/h6-7,9-10H,4-5H2,1-3H3

InChIKey

XKQMKMVTDKYWOX-UHFFFAOYSA-N

Compound name

1-[2-hydroxypropyl(methyl)amino]propan-2-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3877
Patents: 147.12593 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]+	148.133206	135.8
[M+Na]+	170.115148	140.6
[M-H]-	146.118654	134.6
[M+NH4]+	165.159753	156.1
[M+K]+	186.089088	141.4
[M+H-H2O]+	130.123190	130.8
[M+HCOO]-	192.124131	156.2
[M+CH3COO]-	206.139781	179.0
[M+Na-2H]-	168.100596	138.0
[M]+	147.12538142	135.5
[M]-	147.12647858	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe