CID 19261640

2-(2-bromoethoxy)benzonitrile

Structural Information

Molecular Formula
C9H8BrNO
SMILES
C1=CC=C(C(=C1)C#N)OCCBr
InChI
InChI=1S/C9H8BrNO/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4H,5-6H2
InChIKey
PKMYDQVQJFGGBW-UHFFFAOYSA-N
Compound name
2-(2-bromoethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
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 136.0
[M+Na]+ 247.968148 149.5
[M-H]- 223.971654 140.6
[M+NH4]+ 243.012753 155.7
[M+K]+ 263.942088 138.1
[M+H-H2O]+ 207.976190 129.4
[M+HCOO]- 269.977131 157.0
[M+CH3COO]- 283.992781 197.5
[M+Na-2H]- 245.953596 144.0
[M]+ 224.97838142 149.3
[M]- 224.97947858 149.3
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