CID 137394

N-isovalerylsarcosine

Structural Information

Molecular Formula

C₈H₁₅NO₃

SMILES

CC(C)CC(=O)N(C)CC(=O)O

InChI

InChI=1S/C8H15NO3/c1-6(2)4-7(10)9(3)5-8(11)12/h6H,4-5H2,1-3H3,(H,11,12)

InChIKey

GPFSWCRCPHKNBU-UHFFFAOYSA-N

Compound name

2-[methyl(3-methylbutanoyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 173.1052 Da
Monoisotopic Mass: 0.6
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]+	174.11248	139.4
[M+Na]+	196.09442	144.6
[M-H]-	172.09792	139.6
[M+NH4]+	191.13902	159.2
[M+K]+	212.06836	145.9
[M+H-H2O]+	156.10246	134.2
[M+HCOO]-	218.10340	160.7
[M+CH3COO]-	232.11905	185.0
[M+Na-2H]-	194.07987	140.6
[M]+	173.10465	140.8
[M]-	173.10575	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe