CID 2447

Bromisoval

Structural Information

Molecular Formula

C₆H₁₁BrN₂O₂

SMILES

CC(C)C(C(=O)NC(=O)N)Br

InChI

InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)

InChIKey

CMCCHHWTTBEZNM-UHFFFAOYSA-N

Compound name

2-bromo-N-carbamoyl-3-methylbutanamide

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 149
References: 2703
Patents: 222.0004 Da
Monoisotopic Mass: 1.1
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]+	223.007676	143.1
[M+Na]+	244.989618	151.4
[M-H]-	220.993124	145.4
[M+NH4]+	240.034223	163.5
[M+K]+	260.963558	141.7
[M+H-H2O]+	204.997660	141.7
[M+HCOO]-	266.998601	162.3
[M+CH3COO]-	281.014251	190.7
[M+Na-2H]-	242.975066	145.2
[M]+	221.99985142	158.4
[M]-	222.00094858	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe