CID 233574

(2-bromoacetyl)urea

Structural Information

Molecular Formula

C₃H₅BrN₂O₂

SMILES

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

InChI

InChI=1S/C3H5BrN2O2/c4-1-2(7)6-3(5)8/h1H2,(H3,5,6,7,8)

InChIKey

IIOUXXMRKBVCNM-UHFFFAOYSA-N

Compound name

2-bromo-N-carbamoylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 179.95345 Da
Monoisotopic Mass: 0.1
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]+	180.96073	127.8
[M+Na]+	202.94267	137.7
[M-H]-	178.94617	130.5
[M+NH4]+	197.98727	149.9
[M+K]+	218.91661	127.8
[M+H-H2O]+	162.95071	126.9
[M+HCOO]-	224.95165	149.9
[M+CH3COO]-	238.96730	180.4
[M+Na-2H]-	200.92812	134.0
[M]+	179.95290	143.4
[M]-	179.95400	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe