CID 114246

Usaf a-3961

Structural Information

Molecular Formula

C₆H₁₂N₂O

SMILES

CC(C)(C#N)NCCO

InChI

InChI=1S/C6H12N2O/c1-6(2,5-7)8-3-4-9/h8-9H,3-4H2,1-2H3

InChIKey

YCADCBJTVOGBQO-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethylamino)-2-methylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 128.09496 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]+	129.102236	129.3
[M+Na]+	151.084178	137.3
[M-H]-	127.087684	129.1
[M+NH4]+	146.128783	148.5
[M+K]+	167.058118	137.1
[M+H-H2O]+	111.092220	118.6
[M+HCOO]-	173.093161	148.0
[M+CH3COO]-	187.108811	186.0
[M+Na-2H]-	149.069626	136.2
[M]+	128.09441142	123.9
[M]-	128.09550858	123.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe