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

16
Patents

229.01419 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.02147 143.4
[M+Na]+ 252.00341 151.5
[M-H]- 228.00691 144.9
[M+NH4]+ 247.04801 160.7
[M+K]+ 267.97735 147.9
[M+H-H2O]+ 212.01145 139.0
[M+HCOO]- 274.01239 160.9
[M+CH3COO]- 288.02804 185.7
[M+Na-2H]- 249.98886 146.8
[M]+ 229.01364 144.8
[M]- 229.01474 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