CID 16344899

155104-20-4

Structural Information

Molecular Formula

C₉H₇BrClNO₃

SMILES

C1=CC(=C(C=C1Br)C(=O)O)NC(=O)CCl

InChI

InChI=1S/C9H7BrClNO3/c10-5-1-2-7(12-8(13)4-11)6(3-5)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)

InChIKey

OFYMACOYOUBHNZ-UHFFFAOYSA-N

Compound name

5-bromo-2-[(2-chloroacetyl)amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 290.92978 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.93706	149.6
[M+Na]+	313.91900	161.3
[M-H]-	289.92250	154.9
[M+NH4]+	308.96360	168.8
[M+K]+	329.89294	148.3
[M+H-H2O]+	273.92704	150.0
[M+HCOO]-	335.92798	165.8
[M+CH3COO]-	349.94363	194.9
[M+Na-2H]-	311.90445	154.4
[M]+	290.92923	169.5
[M]-	290.93033	169.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe