CID 6435672

Isothiocyanic acid, 2,3-dibromoallyl ester

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]+ 255.842576 117.9
[M+Na]+ 277.824518 129.9
[M-H]- 253.828024 123.7
[M+NH4]+ 272.869123 139.4
[M+K]+ 293.798458 112.9
[M+H-H2O]+ 237.832560 125.7
[M+HCOO]- 299.833501 132.1
[M+CH3COO]- 313.849151 198.4
[M+Na-2H]- 275.809966 125.0
[M]+ 254.83475142 152.2
[M]- 254.83584858 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.