CID 24974553

2-amino-5-bromo-3-ethylbenzoic acid

Structural Information

Molecular Formula
C9H10BrNO2
SMILES
CCC1=C(C(=CC(=C1)Br)C(=O)O)N
InChI
InChI=1S/C9H10BrNO2/c1-2-5-3-6(10)4-7(8(5)11)9(12)13/h3-4H,2,11H2,1H3,(H,12,13)
InChIKey
JHHRXLLPQQOJJW-UHFFFAOYSA-N
Compound name
2-amino-5-bromo-3-ethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

242.98949 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.996766 144.2
[M+Na]+ 265.978708 155.6
[M-H]- 241.982214 149.1
[M+NH4]+ 261.023313 164.4
[M+K]+ 281.952648 143.9
[M+H-H2O]+ 225.986750 143.7
[M+HCOO]- 287.987691 164.4
[M+CH3COO]- 302.003341 190.5
[M+Na-2H]- 263.964156 148.5
[M]+ 242.98894142 161.4
[M]- 242.99003858 161.4
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