CID 172880029

Chebi:233518

Structural Information

Molecular Formula
C7H12N2O4
SMILES
CN=CN[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C7H12N2O4/c1-8-4-9-5(7(12)13)2-3-6(10)11/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
InChIKey
LZZKNIQGUZPTEQ-YFKPBYRVSA-N
Compound name
(2S)-2-(methyliminomethylamino)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.07971 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.086986 140.3
[M+Na]+ 211.068928 144.9
[M-H]- 187.072434 139.0
[M+NH4]+ 206.113533 158.1
[M+K]+ 227.042868 145.0
[M+H-H2O]+ 171.076970 134.4
[M+HCOO]- 233.077911 162.8
[M+CH3COO]- 247.093561 184.9
[M+Na-2H]- 209.054376 142.9
[M]+ 188.07916142 139.9
[M]- 188.08025858 139.9
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

No patent data available for this compound.