CID 12502988

3-bromobut-3-enenitrile

Structural Information

Molecular Formula
C4H4BrN
SMILES
C=C(CC#N)Br
InChI
InChI=1S/C4H4BrN/c1-4(5)2-3-6/h1-2H2
InChIKey
DVVXEVFWNDUUBI-UHFFFAOYSA-N
Compound name
3-bromobut-3-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

144.95271 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.959986 117.0
[M+Na]+ 167.941928 130.4
[M-H]- 143.945434 119.7
[M+NH4]+ 162.986533 139.4
[M+K]+ 183.915868 120.6
[M+H-H2O]+ 127.949970 111.5
[M+HCOO]- 189.950911 137.2
[M+CH3COO]- 203.966561 186.3
[M+Na-2H]- 165.927376 125.1
[M]+ 144.95216142 128.3
[M]- 144.95325858 128.3
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