CID 79117663

3-(4-bromo-2-fluorophenyl)-3-hydroxypropanenitrile

Structural Information

Molecular Formula
C9H7BrFNO
SMILES
C1=CC(=C(C=C1Br)F)C(CC#N)O
InChI
InChI=1S/C9H7BrFNO/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,5,9,13H,3H2
InChIKey
UWLIPIFTERYJBI-UHFFFAOYSA-N
Compound name
3-(4-bromo-2-fluorophenyl)-3-hydroxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.9695 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.976776 140.8
[M+Na]+ 265.958718 154.2
[M-H]- 241.962224 143.3
[M+NH4]+ 261.003323 159.3
[M+K]+ 281.932658 142.2
[M+H-H2O]+ 225.966760 133.6
[M+HCOO]- 287.967701 158.7
[M+CH3COO]- 301.983351 199.1
[M+Na-2H]- 263.944166 146.0
[M]+ 242.96895142 151.2
[M]- 242.97004858 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.