CID 22935674

90088-64-5

Structural Information

Molecular Formula
C8H13NO6
SMILES
CCC(C(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C8H13NO6/c1-2-5(8(14)15)9(3-6(10)11)4-7(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKey
NYHDVGAVQFUVMP-UHFFFAOYSA-N
Compound name
2-[bis(carboxymethyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

219.07428 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.081556 146.0
[M+Na]+ 242.063498 150.0
[M-H]- 218.067004 143.2
[M+NH4]+ 237.108103 161.8
[M+K]+ 258.037438 151.2
[M+H-H2O]+ 202.071540 140.5
[M+HCOO]- 264.072481 164.1
[M+CH3COO]- 278.088131 187.4
[M+Na-2H]- 240.048946 145.1
[M]+ 219.07373142 146.6
[M]- 219.07482858 146.6
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