CID 546304

N-isovaleroylglycine

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

CC(C)CC(=O)NCC(=O)O

InChI

InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)

InChIKey

ZRQXMKMBBMNNQC-UHFFFAOYSA-N

Compound name

2-(3-methylbutanoylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 35
References: 364
Patents: 159.08954 Da
Monoisotopic Mass: 1.5
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]+	160.09682	135.5
[M+Na]+	182.07876	140.9
[M-H]-	158.08226	134.4
[M+NH4]+	177.12336	155.2
[M+K]+	198.05270	141.1
[M+H-H2O]+	142.08680	130.5
[M+HCOO]-	204.08774	156.6
[M+CH3COO]-	218.10339	178.5
[M+Na-2H]-	180.06421	137.9
[M]+	159.08899	135.3
[M]-	159.09009	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe