CID 6435670

Isocyanic acid, 3-bromoallyl ester

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]+ 161.954906 120.9
[M+Na]+ 183.936848 132.9
[M-H]- 159.940354 125.6
[M+NH4]+ 178.981453 145.5
[M+K]+ 199.910788 122.8
[M+H-H2O]+ 143.944890 121.4
[M+HCOO]- 205.945831 145.9
[M+CH3COO]- 219.961481 177.4
[M+Na-2H]- 181.922296 131.0
[M]+ 160.94708142 140.0
[M]- 160.94817858 140.0
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.