CID 6435672

2,3-dibromoallyl isothiocyanate

Structural Information

Molecular Formula
C4H3Br2NS
SMILES
C(/C(=C/Br)/Br)N=C=S
InChI
InChI=1S/C4H3Br2NS/c5-1-4(6)2-7-3-8/h1H,2H2/b4-1-
InChIKey
IKBZNDKOVJFTTO-RJRFIUFISA-N
Compound name
(Z)-1,2-dibromo-3-isothiocyanatoprop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.8353 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.84258 117.9
[M+Na]+ 277.82452 129.9
[M-H]- 253.82802 123.7
[M+NH4]+ 272.86912 139.4
[M+K]+ 293.79846 112.9
[M+H-H2O]+ 237.83256 125.7
[M+HCOO]- 299.83350 132.1
[M+CH3COO]- 313.84915 198.4
[M+Na-2H]- 275.80997 125.0
[M]+ 254.83475 152.2
[M]- 254.83585 152.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.