CID 57964

N-(2-bromoallyl)butyramide

Structural Information

Molecular Formula

C₇H₁₂BrNO

SMILES

CCCC(=O)NCC(=C)Br

InChI

InChI=1S/C7H12BrNO/c1-3-4-7(10)9-5-6(2)8/h2-5H2,1H3,(H,9,10)

InChIKey

JWWPHLSIHMJIIT-UHFFFAOYSA-N

Compound name

N-(2-bromoprop-2-enyl)butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 205.01022 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]+	206.01750	139.4
[M+Na]+	227.99944	148.9
[M-H]-	204.00294	142.2
[M+NH4]+	223.04404	161.5
[M+K]+	243.97338	138.2
[M+H-H2O]+	188.00748	139.2
[M+HCOO]-	250.00842	159.8
[M+CH3COO]-	264.02407	186.4
[M+Na-2H]-	225.98489	144.5
[M]+	205.00967	157.1
[M]-	205.01077	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.