CID 238935

4-amino-3-bromobenzoic acid

Structural Information

Molecular Formula
C7H6BrNO2
SMILES
C1=CC(=C(C=C1C(=O)O)Br)N
InChI
InChI=1S/C7H6BrNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
InChIKey
BFIVZIVVJNFTIQ-UHFFFAOYSA-N
Compound name
4-amino-3-bromobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

294
Patents

214.95819 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.96547 135.5
[M+Na]+ 237.94741 146.9
[M-H]- 213.95091 140.5
[M+NH4]+ 232.99201 156.5
[M+K]+ 253.92135 135.6
[M+H-H2O]+ 197.95545 135.3
[M+HCOO]- 259.95639 156.4
[M+CH3COO]- 273.97204 183.7
[M+Na-2H]- 235.93286 141.6
[M]+ 214.95764 151.7
[M]- 214.95874 151.7
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