CID 6435671

2,3-dibromoallyl isocyanate

Structural Information

Molecular Formula

C₄H₃Br₂NO

SMILES

C(/C(=C/Br)/Br)N=C=O

InChI

InChI=1S/C4H3Br2NO/c5-1-4(6)2-7-3-8/h1H,2H2/b4-1-

InChIKey

PGBREWUTIOKKHW-RJRFIUFISA-N

Compound name

(Z)-1,2-dibromo-3-isocyanatoprop-1-ene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 238.85814 Da
Monoisotopic Mass: 2.6
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]+	239.86542	126.3
[M+Na]+	261.84736	137.3
[M-H]-	237.85086	131.6
[M+NH4]+	256.89196	147.4
[M+K]+	277.82130	121.8
[M+H-H2O]+	221.85540	133.7
[M+HCOO]-	283.85634	144.5
[M+CH3COO]-	297.87199	196.9
[M+Na-2H]-	259.83281	134.6
[M]+	238.85759	159.8
[M]-	238.85869	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe