CID 88601729

4-bromo-3-methylbut-2-enenitrile

Structural Information

Molecular Formula
C5H6BrN
SMILES
C/C(=C\C#N)/CBr
InChI
InChI=1S/C5H6BrN/c1-5(4-6)2-3-7/h2H,4H2,1H3/b5-2+
InChIKey
UBWBTBRGJMOZOT-GORDUTHDSA-N
Compound name
(E)-4-bromo-3-methylbut-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

158.96835 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.97563 121.3
[M+Na]+ 181.95757 134.4
[M-H]- 157.96107 123.9
[M+NH4]+ 177.00217 143.4
[M+K]+ 197.93151 124.4
[M+H-H2O]+ 141.96561 115.7
[M+HCOO]- 203.96655 141.3
[M+CH3COO]- 217.98220 188.3
[M+Na-2H]- 179.94302 128.9
[M]+ 158.96780 132.8
[M]- 158.96890 132.8
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

patents stripe