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]+ 243.99677 144.2
[M+Na]+ 265.97871 155.6
[M-H]- 241.98221 149.1
[M+NH4]+ 261.02331 164.4
[M+K]+ 281.95265 143.9
[M+H-H2O]+ 225.98675 143.7
[M+HCOO]- 287.98769 164.4
[M+CH3COO]- 302.00334 190.5
[M+Na-2H]- 263.96416 148.5
[M]+ 242.98894 161.4
[M]- 242.99004 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