CID 8758

Nitrilotriacetic acid

Structural Information

Molecular Formula
C6H9NO6
SMILES
C(C(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKey
MGFYIUFZLHCRTH-UHFFFAOYSA-N
Compound name
2-[bis(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

1971
References

111069
Patents

191.04298 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.050256 136.7
[M+Na]+ 214.032198 141.7
[M-H]- 190.035704 134.2
[M+NH4]+ 209.076803 153.8
[M+K]+ 230.006138 142.8
[M+H-H2O]+ 174.040240 131.4
[M+HCOO]- 236.041181 156.5
[M+CH3COO]- 250.056831 180.4
[M+Na-2H]- 212.017646 138.1
[M]+ 191.04243142 137.3
[M]- 191.04352858 137.3
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