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

19
Patents

236.97893 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.98621 142.7
[M+Na]+ 259.96815 155.5
[M-H]- 235.97165 147.3
[M+NH4]+ 255.01275 161.7
[M+K]+ 275.94209 144.1
[M+H-H2O]+ 219.97619 136.0
[M+HCOO]- 281.97713 161.8
[M+CH3COO]- 295.99278 200.7
[M+Na-2H]- 257.95360 147.9
[M]+ 236.97838 154.6
[M]- 236.97948 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