CID 21942542

3-bromo-5-cyanobenzoic acid

Structural Information

Molecular Formula
C8H4BrNO2
SMILES
C1=C(C=C(C=C1C(=O)O)Br)C#N
InChI
InChI=1S/C8H4BrNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12)
InChIKey
QJJKUQVSSJSXLJ-UHFFFAOYSA-N
Compound name
3-bromo-5-cyanobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

224.94254 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.949816 136.3
[M+Na]+ 247.931758 150.3
[M-H]- 223.935264 140.2
[M+NH4]+ 242.976363 155.4
[M+K]+ 263.905698 138.8
[M+H-H2O]+ 207.939800 130.0
[M+HCOO]- 269.940741 155.7
[M+CH3COO]- 283.956391 195.3
[M+Na-2H]- 245.917206 142.5
[M]+ 224.94199142 148.0
[M]- 224.94308858 148.0
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