CID 79117663

Akos017668530

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]+ 243.97678 140.8
[M+Na]+ 265.95872 154.2
[M-H]- 241.96222 143.3
[M+NH4]+ 261.00332 159.3
[M+K]+ 281.93266 142.2
[M+H-H2O]+ 225.96676 133.6
[M+HCOO]- 287.96770 158.7
[M+CH3COO]- 301.98335 199.1
[M+Na-2H]- 263.94417 146.0
[M]+ 242.96895 151.2
[M]- 242.97005 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.