CID 1228878

5-bromo-2-ethoxybenzonitrile

Structural Information

Molecular Formula
C9H8BrNO
SMILES
CCOC1=C(C=C(C=C1)Br)C#N
InChI
InChI=1S/C9H8BrNO/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-5H,2H2,1H3
InChIKey
RNRDIQJUDTUNEN-UHFFFAOYSA-N
Compound name
5-bromo-2-ethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

224.97893 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.986206 135.4
[M+Na]+ 247.968148 149.6
[M-H]- 223.971654 140.3
[M+NH4]+ 243.012753 155.4
[M+K]+ 263.942088 138.4
[M+H-H2O]+ 207.976190 129.0
[M+HCOO]- 269.977131 156.4
[M+CH3COO]- 283.992781 198.4
[M+Na-2H]- 245.953596 142.9
[M]+ 224.97838142 149.0
[M]- 224.97947858 149.0
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