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 144.8
[M+Na]+ 279.95797 146.4
[M+NH4]+ 275.00257 148.0
[M+K]+ 295.93191 148.2
[M-H]- 255.96147 144.1
[M+Na-2H]- 277.94342 146.7
[M]+ 256.96820 143.3
[M]- 256.96930 143.3
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