CID 520935

2-acetamido-5-bromobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

256.96875 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.976026 145.2
[M+Na]+ 279.957968 155.7
[M-H]- 255.961474 150.4
[M+NH4]+ 275.002573 164.6
[M+K]+ 295.931908 144.8
[M+H-H2O]+ 239.966010 144.5
[M+HCOO]- 301.966951 165.5
[M+CH3COO]- 315.982601 191.4
[M+Na-2H]- 277.943416 150.1
[M]+ 256.96820142 163.0
[M]- 256.96929858 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

patents stripe