CID 618706

4-amino-5-bromo-2-methoxybenzoic acid

Structural Information

Molecular Formula
C8H8BrNO3
SMILES
COC1=CC(=C(C=C1C(=O)O)Br)N
InChI
InChI=1S/C8H8BrNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)
InChIKey
WHXLHIGUTBQVOF-UHFFFAOYSA-N
Compound name
4-amino-5-bromo-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

248
Patents

244.96877 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.976046 141.9
[M+Na]+ 267.957988 153.6
[M-H]- 243.961494 147.0
[M+NH4]+ 263.002593 161.9
[M+K]+ 283.931928 142.7
[M+H-H2O]+ 227.966030 141.4
[M+HCOO]- 289.966971 162.7
[M+CH3COO]- 303.982621 189.7
[M+Na-2H]- 265.943436 146.8
[M]+ 244.96822142 160.2
[M]- 244.96931858 160.2
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