CID 6366642

2,3-dibromoallyl thiocyanate

Structural Information

Molecular Formula

C₄H₃Br₂NS

SMILES

C(/C(=C/Br)/Br)SC#N

InChI

InChI=1S/C4H3Br2NS/c5-1-4(6)2-8-3-7/h1H,2H2/b4-1-

InChIKey

MKZFDUNLCSMNOX-RJRFIUFISA-N

Compound name

[(Z)-2,3-dibromoprop-2-enyl] thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.8353 Da
Monoisotopic Mass: 2.4
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]+	255.84258	111.7
[M+Na]+	277.82452	125.4
[M-H]-	253.82802	115.0
[M+NH4]+	272.86912	131.1
[M+K]+	293.79846	109.8
[M+H-H2O]+	237.83256	114.0
[M+HCOO]-	299.83350	125.5
[M+CH3COO]-	313.84915	205.2
[M+Na-2H]-	275.80997	118.8
[M]+	254.83475	139.3
[M]-	254.83585	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.