CID 459325

2-[bis(carboxymethyl)amino]benzoic acid

Structural Information

Molecular Formula
C11H11NO6
SMILES
C1=CC=C(C(=C1)C(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C11H11NO6/c13-9(14)5-12(6-10(15)16)8-4-2-1-3-7(8)11(17)18/h1-4H,5-6H2,(H,13,14)(H,15,16)(H,17,18)
InChIKey
IKEUZCGOPYSHNN-UHFFFAOYSA-N
Compound name
2-[bis(carboxymethyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1630
Patents

253.05864 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06592 151.7
[M+Na]+ 276.04786 156.6
[M-H]- 252.05136 152.5
[M+NH4]+ 271.09246 166.2
[M+K]+ 292.02180 156.3
[M+H-H2O]+ 236.05590 145.2
[M+HCOO]- 298.05684 171.4
[M+CH3COO]- 312.07249 192.4
[M+Na-2H]- 274.03331 152.7
[M]+ 253.05809 152.1
[M]- 253.05919 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe