CID 535795

6245-75-6

Structural Information

Molecular Formula
C7H11NO6
SMILES
C(CN(CC(=O)O)CC(=O)O)C(=O)O
InChI
InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)
InChIKey
UWRBFYBQPCJRRL-UHFFFAOYSA-N
Compound name
3-[bis(carboxymethyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

5459
Patents

205.05864 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.06592 141.3
[M+Na]+ 228.04786 145.9
[M-H]- 204.05136 138.6
[M+NH4]+ 223.09246 157.8
[M+K]+ 244.02180 146.8
[M+H-H2O]+ 188.05590 135.8
[M+HCOO]- 250.05684 160.8
[M+CH3COO]- 264.07249 183.4
[M+Na-2H]- 226.03331 142.2
[M]+ 205.05809 142.3
[M]- 205.05919 142.3
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