CID 86335561

Rac-(2r,3s)-3-bromooxane-2-carbonitrile

Structural Information

Molecular Formula
C6H8BrNO
SMILES
C1C[C@H]([C@@H](OC1)C#N)Br
InChI
InChI=1S/C6H8BrNO/c7-5-2-1-3-9-6(5)4-8/h5-6H,1-3H2/t5-,6+/m1/s1
InChIKey
NXFVONYWTJVWRZ-RITPCOANSA-N
Compound name
(2S,3R)-3-bromooxane-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.97893 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.98621 125.8
[M+Na]+ 211.96815 138.0
[M-H]- 187.97165 130.7
[M+NH4]+ 207.01275 145.6
[M+K]+ 227.94209 128.6
[M+H-H2O]+ 171.97619 119.8
[M+HCOO]- 233.97713 143.3
[M+CH3COO]- 247.99278 190.7
[M+Na-2H]- 209.95360 134.0
[M]+ 188.97838 135.4
[M]- 188.97948 135.4
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

No patent data available for this compound.