CID 3085489

3-(acetylamino)-n,n-bis(2-carboxyethyl)aniline

Structural Information

Molecular Formula
C14H18N2O5
SMILES
CC(=O)NC1=CC(=CC=C1)N(CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C14H18N2O5/c1-10(17)15-11-3-2-4-12(9-11)16(7-5-13(18)19)8-6-14(20)21/h2-4,9H,5-8H2,1H3,(H,15,17)(H,18,19)(H,20,21)
InChIKey
AABCQOXPDASHKV-UHFFFAOYSA-N
Compound name
3-[3-acetamido-N-(2-carboxyethyl)anilino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.12158 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12886 167.0
[M+Na]+ 317.11080 170.3
[M-H]- 293.11430 168.6
[M+NH4]+ 312.15540 180.3
[M+K]+ 333.08474 169.6
[M+H-H2O]+ 277.11884 159.4
[M+HCOO]- 339.11978 188.0
[M+CH3COO]- 353.13543 206.0
[M+Na-2H]- 315.09625 167.2
[M]+ 294.12103 168.0
[M]- 294.12213 168.0
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

No patent data available for this compound.