CID 25066

2,4-dihydroxy-3,3-dimethylbutanenitrile

Structural Information

Molecular Formula

C₆H₁₁NO₂

SMILES

CC(C)(CO)C(C#N)O

InChI

InChI=1S/C6H11NO2/c1-6(2,4-8)5(9)3-7/h5,8-9H,4H2,1-2H3

InChIKey

YRISILVEKHMLPL-UHFFFAOYSA-N

Compound name

2,4-dihydroxy-3,3-dimethylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 129.07898 Da
Monoisotopic Mass: -0.1
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]+	130.08626	129.5
[M+Na]+	152.06820	137.8
[M-H]-	128.07170	128.3
[M+NH4]+	147.11280	148.4
[M+K]+	168.04214	137.6
[M+H-H2O]+	112.07624	119.5
[M+HCOO]-	174.07718	145.4
[M+CH3COO]-	188.09283	181.8
[M+Na-2H]-	150.05365	134.7
[M]+	129.07843	123.9
[M]-	129.07953	123.9

Literature stripe

literature stripe

Patent stripe

patents stripe