CID 4402648

3-acetamido-5-bromobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

256.96875 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

patents stripe