CID 118993902

2-(2-bromo-4-cyano-6-fluorophenyl)acetic acid

Structural Information

Molecular Formula
C9H5BrFNO2
SMILES
C1=C(C=C(C(=C1F)CC(=O)O)Br)C#N
InChI
InChI=1S/C9H5BrFNO2/c10-7-1-5(4-12)2-8(11)6(7)3-9(13)14/h1-2H,3H2,(H,13,14)
InChIKey
GRJXLMQAPHFTGV-UHFFFAOYSA-N
Compound name
2-(2-bromo-4-cyano-6-fluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.94876 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.95604 141.7
[M+Na]+ 279.93798 155.9
[M-H]- 255.94148 144.5
[M+NH4]+ 274.98258 159.8
[M+K]+ 295.91192 144.0
[M+H-H2O]+ 239.94602 134.5
[M+HCOO]- 301.94696 159.9
[M+CH3COO]- 315.96261 201.1
[M+Na-2H]- 277.92343 146.2
[M]+ 256.94821 152.9
[M]- 256.94931 152.9
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.