CID 58484585

4-bromo-2-cyanobenzoic acid

Structural Information

Molecular Formula
C8H4BrNO2
SMILES
C1=CC(=C(C=C1Br)C#N)C(=O)O
InChI
InChI=1S/C8H4BrNO2/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-3H,(H,11,12)
InChIKey
NZMVUDLKRUPTEC-UHFFFAOYSA-N
Compound name
4-bromo-2-cyanobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

224.94254 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.94982 136.3
[M+Na]+ 247.93176 150.3
[M-H]- 223.93526 140.2
[M+NH4]+ 242.97636 155.4
[M+K]+ 263.90570 138.8
[M+H-H2O]+ 207.93980 130.0
[M+HCOO]- 269.94074 155.7
[M+CH3COO]- 283.95639 195.3
[M+Na-2H]- 245.91721 142.5
[M]+ 224.94199 148.0
[M]- 224.94309 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