CID 13496887

4-(4-bromophenyl)-4-oxobutanenitrile

Structural Information

Molecular Formula
C10H8BrNO
SMILES
C1=CC(=CC=C1C(=O)CCC#N)Br
InChI
InChI=1S/C10H8BrNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2H2
InChIKey
UYGZSAQXYMVSOE-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-4-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

236.97893 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.98621 141.3
[M+Na]+ 259.96815 154.4
[M-H]- 235.97165 145.9
[M+NH4]+ 255.01275 160.5
[M+K]+ 275.94209 142.7
[M+H-H2O]+ 219.97619 134.6
[M+HCOO]- 281.97713 161.3
[M+CH3COO]- 295.99278 199.9
[M+Na-2H]- 257.95360 147.7
[M]+ 236.97838 153.8
[M]- 236.97948 153.8
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