CID 131409

Iminodisuccinic acid

Structural Information

Molecular Formula
C8H11NO8
SMILES
C(C(C(=O)O)NC(CC(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)
InChIKey
PQHYOGIRXOKOEJ-UHFFFAOYSA-N
Compound name
2-(1,2-dicarboxyethylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

23
References

19077
Patents

249.04846 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.05574 149.3
[M+Na]+ 272.03768 152.1
[M-H]- 248.04118 143.6
[M+NH4]+ 267.08228 162.0
[M+K]+ 288.01162 153.0
[M+H-H2O]+ 232.04572 143.7
[M+HCOO]- 294.04666 164.0
[M+CH3COO]- 308.06231 188.0
[M+Na-2H]- 270.02313 146.4
[M]+ 249.04791 147.7
[M]- 249.04901 147.7
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