CID 23635568

2-bromo-4-cyanobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

224.94254 Da
Monoisotopic Mass

2.2
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

literature stripe

Patent stripe

patents stripe