CID 540341

2-(4-bromophenyl)-3-oxobutanenitrile

Structural Information

Molecular Formula
C10H8BrNO
SMILES
CC(=O)C(C#N)C1=CC=C(C=C1)Br
InChI
InChI=1S/C10H8BrNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3
InChIKey
KBODHHFICHANMJ-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-3-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

236.97893 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.986206 142.7
[M+Na]+ 259.968148 155.5
[M-H]- 235.971654 147.3
[M+NH4]+ 255.012753 161.7
[M+K]+ 275.942088 144.1
[M+H-H2O]+ 219.976190 136.0
[M+HCOO]- 281.977131 161.8
[M+CH3COO]- 295.992781 200.7
[M+Na-2H]- 257.953596 147.9
[M]+ 236.97838142 154.6
[M]- 236.97947858 154.6
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