CID 4685140

Butanoic acid, 4-[bis(carboxymethyl)amino]-

Structural Information

Molecular Formula
C8H13NO6
SMILES
C(CC(=O)O)CN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C8H13NO6/c10-6(11)2-1-3-9(4-7(12)13)5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)
InChIKey
XMSHZYRAXFYVIL-UHFFFAOYSA-N
Compound name
4-[bis(carboxymethyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

219.07428 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.081556 145.9
[M+Na]+ 242.063498 150.1
[M-H]- 218.067004 143.0
[M+NH4]+ 237.108103 161.9
[M+K]+ 258.037438 150.7
[M+H-H2O]+ 202.071540 140.2
[M+HCOO]- 264.072481 165.0
[M+CH3COO]- 278.088131 186.4
[M+Na-2H]- 240.048946 146.3
[M]+ 219.07373142 147.2
[M]- 219.07482858 147.2
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