CID 6366641

Thiocyanic acid, 3-bromoallyl ester

Structural Information

Molecular Formula
C4H4BrNS
SMILES
C(/C=C/Br)SC#N
InChI
InChI=1S/C4H4BrNS/c5-2-1-3-7-4-6/h1-2H,3H2/b2-1+
InChIKey
FKXFKGRLGSKMOZ-OWOJBTEDSA-N
Compound name
[(E)-3-bromoprop-2-enyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.92477 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.93205 118.1
[M+Na]+ 199.91399 132.4
[M-H]- 175.91749 121.6
[M+NH4]+ 194.95859 140.4
[M+K]+ 215.88793 121.9
[M+H-H2O]+ 159.92203 112.7
[M+HCOO]- 221.92297 134.6
[M+CH3COO]- 235.93862 188.4
[M+Na-2H]- 197.89944 124.8
[M]+ 176.92422 131.9
[M]- 176.92532 131.9
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.