CID 91882200

2-(4-bromo-3-cyanophenyl)acetic acid

Structural Information

Molecular Formula
C9H6BrNO2
SMILES
C1=CC(=C(C=C1CC(=O)O)C#N)Br
InChI
InChI=1S/C9H6BrNO2/c10-8-2-1-6(4-9(12)13)3-7(8)5-11/h1-3H,4H2,(H,12,13)
InChIKey
IUFLEHBOMIAXLT-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-cyanophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

238.95819 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.96547 141.9
[M+Na]+ 261.94741 145.5
[M+NH4]+ 256.99201 143.5
[M+K]+ 277.92135 142.9
[M-H]- 237.95091 135.6
[M+Na-2H]- 259.93286 142.9
[M]+ 238.95764 138.8
[M]- 238.95874 138.8
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