CID 3513852

2-propenenitrile, 3-bromo-2-methyl-

Structural Information

Molecular Formula
C4H4BrN
SMILES
CC(=CBr)C#N
InChI
InChI=1S/C4H4BrN/c1-4(2-5)3-6/h2H,1H3
InChIKey
VAVDVRKEPBGVMB-UHFFFAOYSA-N
Compound name
3-bromo-2-methylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

136
Patents

144.95271 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.95999 117.3
[M+Na]+ 167.94193 130.7
[M-H]- 143.94543 120.0
[M+NH4]+ 162.98653 139.8
[M+K]+ 183.91587 120.9
[M+H-H2O]+ 127.94997 111.8
[M+HCOO]- 189.95091 137.5
[M+CH3COO]- 203.96656 185.8
[M+Na-2H]- 165.92738 125.3
[M]+ 144.95216 128.5
[M]- 144.95326 128.5
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