CID 58708

2-bromoallyl isothiocyanate

Structural Information

Molecular Formula

SMILES

C=C(CN=C=S)Br

InChI

InChI=1S/C4H4BrNS/c1-4(5)2-6-3-7/h1-2H2

InChIKey

OVLGERKAQNKJRX-UHFFFAOYSA-N

Compound name

2-bromo-3-isothiocyanatoprop-1-ene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 176.92477 Da
Monoisotopic Mass: 2.9
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]+	177.932046	118.8
[M+Na]+	199.913988	131.1
[M-H]-	175.917494	123.9
[M+NH4]+	194.958593	143.4
[M+K]+	215.887928	119.6
[M+H-H2O]+	159.922030	119.3
[M+HCOO]-	221.922971	137.6
[M+CH3COO]-	235.938621	180.6
[M+Na-2H]-	197.899436	125.0
[M]+	176.92422142	138.1
[M]-	176.92531858	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe