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]+ 159.975626 121.3
[M+Na]+ 181.957568 134.4
[M-H]- 157.961074 123.9
[M+NH4]+ 177.002173 143.4
[M+K]+ 197.931508 124.4
[M+H-H2O]+ 141.965610 115.7
[M+HCOO]- 203.966551 141.3
[M+CH3COO]- 217.982201 188.3
[M+Na-2H]- 179.943016 128.9
[M]+ 158.96780142 132.8
[M]- 158.96889858 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