CID 112269

Schembl1416008

Structural Information

Molecular Formula

C₇H₁₅NO₃

SMILES

CCC(=O)N(CCO)CCO

InChI

InChI=1S/C7H15NO3/c1-2-7(11)8(3-5-9)4-6-10/h9-10H,2-6H2,1H3

InChIKey

SYPHJTHTISZWPX-UHFFFAOYSA-N

Compound name

N,N-bis(2-hydroxyethyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 161.1052 Da
Monoisotopic Mass: -1.2
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]+	162.112476	136.7
[M+Na]+	184.094418	142.0
[M-H]-	160.097924	135.4
[M+NH4]+	179.139023	156.4
[M+K]+	200.068358	142.3
[M+H-H2O]+	144.102460	131.5
[M+HCOO]-	206.103401	158.6
[M+CH3COO]-	220.119051	178.5
[M+Na-2H]-	182.079866	140.3
[M]+	161.10465142	137.8
[M]-	161.10574858	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe