CID 14233596

4-bromo-2-acetamidobenzoic acid

Structural Information

Molecular Formula
C9H8BrNO3
SMILES
CC(=O)NC1=C(C=CC(=C1)Br)C(=O)O
InChI
InChI=1S/C9H8BrNO3/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKey
HODOWTASDNNNCT-UHFFFAOYSA-N
Compound name
2-acetamido-4-bromobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

256.96875 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.97603 145.2
[M+Na]+ 279.95797 155.7
[M-H]- 255.96147 150.4
[M+NH4]+ 275.00257 164.6
[M+K]+ 295.93191 144.8
[M+H-H2O]+ 239.96601 144.5
[M+HCOO]- 301.96695 165.5
[M+CH3COO]- 315.98260 191.4
[M+Na-2H]- 277.94342 150.1
[M]+ 256.96820 163.0
[M]- 256.96930 163.0
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

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