CID 81040508

2-amino-5-bromo-3-ethoxybenzoic acid

Structural Information

Molecular Formula
C9H10BrNO3
SMILES
CCOC1=CC(=CC(=C1N)C(=O)O)Br
InChI
InChI=1S/C9H10BrNO3/c1-2-14-7-4-5(10)3-6(8(7)11)9(12)13/h3-4H,2,11H2,1H3,(H,12,13)
InChIKey
NBFPJJDFDLREKN-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-3-ethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.9844 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.99168 146.5
[M+Na]+ 281.97362 157.8
[M-H]- 257.97712 151.4
[M+NH4]+ 277.01822 166.0
[M+K]+ 297.94756 146.6
[M+H-H2O]+ 241.98166 145.8
[M+HCOO]- 303.98260 167.0
[M+CH3COO]- 317.99825 192.6
[M+Na-2H]- 279.95907 150.9
[M]+ 258.98385 165.1
[M]- 258.98495 165.1
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

No patent data available for this compound.