CID 177798517

2-(3-bromo-4-formylphenoxy)acetonitrile

Structural Information

Molecular Formula
C9H6BrNO2
SMILES
C1=CC(=C(C=C1OCC#N)Br)C=O
InChI
InChI=1S/C9H6BrNO2/c10-9-5-8(13-4-3-11)2-1-7(9)6-12/h1-2,5-6H,4H2
InChIKey
LGNDSZVCPDJUKZ-UHFFFAOYSA-N
Compound name
2-(3-bromo-4-formylphenoxy)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.95819 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.965466 137.0
[M+Na]+ 261.947408 151.3
[M-H]- 237.950914 141.9
[M+NH4]+ 256.992013 156.3
[M+K]+ 277.921348 140.0
[M+H-H2O]+ 221.955450 130.4
[M+HCOO]- 283.956391 158.3
[M+CH3COO]- 297.972041 199.4
[M+Na-2H]- 259.932856 144.5
[M]+ 238.95764142 151.2
[M]- 238.95873858 151.2
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

No patent data available for this compound.