CID 58707

3-bromo-3-isothiocyanatoprop-1-ene

Structural Information

Molecular Formula
C4H4BrNS
SMILES
C=CC(N=C=S)Br
InChI
InChI=1S/C4H4BrNS/c1-2-4(5)6-3-7/h2,4H,1H2
InChIKey
UFLSOHBWAIBDMM-UHFFFAOYSA-N
Compound name
3-bromo-3-isothiocyanatoprop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.92477 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.