CID 11126402

37590-23-1

Structural Information

Molecular Formula
C4H4BrN
SMILES
C(/C=C/C#N)Br
InChI
InChI=1S/C4H4BrN/c5-3-1-2-4-6/h1-2H,3H2/b2-1+
InChIKey
DNQQWHOUZPHKMD-OWOJBTEDSA-N
Compound name
(E)-4-bromobut-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

144.95271 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.959986 115.5
[M+Na]+ 167.941928 129.2
[M-H]- 143.945434 118.2
[M+NH4]+ 162.986533 138.1
[M+K]+ 183.915868 119.2
[M+H-H2O]+ 127.949970 110.2
[M+HCOO]- 189.950911 136.7
[M+CH3COO]- 203.966561 185.1
[M+Na-2H]- 165.927376 124.9
[M]+ 144.95216142 127.4
[M]- 144.95325858 127.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe