CID 2724877

D-isovaline

Structural Information

Molecular Formula

C₅H₁₁NO₂

SMILES

CC[C@](C)(C(=O)O)N

InChI

InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1

InChIKey

GCHPUFAZSONQIV-RXMQYKEDSA-N

Compound name

(2R)-2-amino-2-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 68
References: 8199
Patents: 117.07898 Da
Monoisotopic Mass: -2.3
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]+	118.08626	124.1
[M+Na]+	140.06820	131.0
[M-H]-	116.07170	122.9
[M+NH4]+	135.11280	145.5
[M+K]+	156.04214	130.8
[M+H-H2O]+	100.07624	120.3
[M+HCOO]-	162.07718	145.2
[M+CH3COO]-	176.09283	169.7
[M+Na-2H]-	138.05365	129.7
[M]+	117.07843	122.3
[M]-	117.07953	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe