CID 5143223

729597-47-1

Structural Information

Molecular Formula
C9H8ClNO4
SMILES
C1=CC(=C(C(=C1)Cl)C(=O)O)NCC(=O)O
InChI
InChI=1S/C9H8ClNO4/c10-5-2-1-3-6(8(5)9(14)15)11-4-7(12)13/h1-3,11H,4H2,(H,12,13)(H,14,15)
InChIKey
OIXXWHGSUFJMBM-UHFFFAOYSA-N
Compound name
2-(carboxymethylamino)-6-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

229.01419 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.021466 143.4
[M+Na]+ 252.003408 151.5
[M-H]- 228.006914 144.9
[M+NH4]+ 247.048013 160.7
[M+K]+ 267.977348 147.9
[M+H-H2O]+ 212.011450 139.0
[M+HCOO]- 274.012391 160.9
[M+CH3COO]- 288.028041 185.7
[M+Na-2H]- 249.988856 146.8
[M]+ 229.01364142 144.8
[M]- 229.01473858 144.8
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