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]+ 257.97603 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

No literature data available for this compound.

Patent stripe

patents stripe