CID 57799485

4-bromo-2-(cyanomethyl)benzoic acid

Structural Information

Molecular Formula
C9H6BrNO2
SMILES
C1=CC(=C(C=C1Br)CC#N)C(=O)O
InChI
InChI=1S/C9H6BrNO2/c10-7-1-2-8(9(12)13)6(5-7)3-4-11/h1-2,5H,3H2,(H,12,13)
InChIKey
CNICEBGPOTZLOV-UHFFFAOYSA-N
Compound name
4-bromo-2-(cyanomethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
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 140.4
[M+Na]+ 261.94741 154.0
[M-H]- 237.95091 144.1
[M+NH4]+ 256.99201 159.0
[M+K]+ 277.92135 142.3
[M+H-H2O]+ 221.95545 133.9
[M+HCOO]- 283.95639 159.4
[M+CH3COO]- 297.97204 197.9
[M+Na-2H]- 259.93286 146.0
[M]+ 238.95764 152.4
[M]- 238.95874 152.4
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