CID 3513417

1099-02-1

Structural Information

Molecular Formula
C14H16N2O8
SMILES
C1=CC(=CC=C1N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey
IDQJPXPEIIEMQI-UHFFFAOYSA-N
Compound name
2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

340.09067 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09795 171.5
[M+Na]+ 363.07989 173.5
[M-H]- 339.08339 171.8
[M+NH4]+ 358.12449 181.5
[M+K]+ 379.05383 174.9
[M+H-H2O]+ 323.08793 163.8
[M+HCOO]- 385.08887 189.8
[M+CH3COO]- 399.10452 212.8
[M+Na-2H]- 361.06534 169.5
[M]+ 340.09012 173.1
[M]- 340.09122 173.1
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