CID 58708

2-bromoallyl isothiocyanate

Structural Information

Molecular Formula
C4H4BrNS
SMILES
C=C(CN=C=S)Br
InChI
InChI=1S/C4H4BrNS/c1-4(5)2-6-3-7/h1-2H2
InChIKey
OVLGERKAQNKJRX-UHFFFAOYSA-N
Compound name
2-bromo-3-isothiocyanatoprop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

176.92477 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.93205 118.4
[M+Na]+ 199.91399 119.8
[M+NH4]+ 194.95859 123.6
[M+K]+ 215.88793 118.9
[M-H]- 175.91749 117.8
[M+Na-2H]- 197.89944 120.5
[M]+ 176.92422 117.4
[M]- 176.92532 117.4
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

patents stripe