CID 245628

4-cyano-2,2-dimethylbutanoic acid

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

CC(C)(CCC#N)C(=O)O

InChI

InChI=1S/C7H11NO2/c1-7(2,6(9)10)4-3-5-8/h3-4H2,1-2H3,(H,9,10)

InChIKey

PLIILVMAUXTNHO-UHFFFAOYSA-N

Compound name

4-cyano-2,2-dimethylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 141.07898 Da
Monoisotopic Mass: 0.9
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]+	142.08626	130.2
[M+Na]+	164.06820	139.0
[M+NH4]+	159.11280	133.7
[M+K]+	180.04214	132.4
[M-H]-	140.07170	121.2
[M+Na-2H]-	162.05365	130.8
[M]+	141.07843	127.9
[M]-	141.07953	127.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe