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]+ 177.932046 118.1
[M+Na]+ 199.913988 132.4
[M-H]- 175.917494 121.6
[M+NH4]+ 194.958593 140.4
[M+K]+ 215.887928 121.9
[M+H-H2O]+ 159.922030 112.7
[M+HCOO]- 221.922971 134.6
[M+CH3COO]- 235.938621 188.4
[M+Na-2H]- 197.899436 124.8
[M]+ 176.92422142 131.9
[M]- 176.92531858 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.