CID 97928

D,l-bromoisovalerylglycine

Structural Information

Molecular Formula

C₇H₁₂BrNO₃

SMILES

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

InChI

InChI=1S/C7H12BrNO3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)

InChIKey

JDPOKKNSGDLJEF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 237.00006 Da
Monoisotopic Mass: 1.3
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]+	238.00734	146.0
[M+Na]+	259.98928	154.3
[M-H]-	235.99278	147.4
[M+NH4]+	255.03388	165.7
[M+K]+	275.96322	144.5
[M+H-H2O]+	219.99732	145.3
[M+HCOO]-	281.99826	163.5
[M+CH3COO]-	296.01391	189.5
[M+Na-2H]-	257.97473	148.1
[M]+	236.99951	163.2
[M]-	237.00061	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe