CID 6435670

3-bromoallyl isocyanate

Structural Information

Molecular Formula
C4H4BrNO
SMILES
C(/C=C/Br)N=C=O
InChI
InChI=1S/C4H4BrNO/c5-2-1-3-6-4-7/h1-2H,3H2/b2-1+
InChIKey
FSSOZQYOMJZDRW-OWOJBTEDSA-N
Compound name
(E)-1-bromo-3-isocyanatoprop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.94763 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.95491 125.3
[M+Na]+ 183.93685 127.1
[M+NH4]+ 178.98145 129.7
[M+K]+ 199.91079 126.9
[M-H]- 159.94035 124.2
[M+Na-2H]- 181.92230 127.4
[M]+ 160.94708 123.8
[M]- 160.94818 123.8
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.