CID 558

3715-10-4

Structural Information

Molecular Formula

C₆H₁₁N₃O₃

SMILES

C(CC(=O)C(=O)O)CN=C(N)N

InChI

InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)

InChIKey

ARBHXJXXVVHMET-UHFFFAOYSA-N

Compound name

5-(diaminomethylideneamino)-2-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 27
References: 382
Patents: 173.08005 Da
Monoisotopic Mass: -1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	174.08733	137.1
[M+Na]+	196.06927	141.7
[M-H]-	172.07277	136.3
[M+NH4]+	191.11387	155.3
[M+K]+	212.04321	141.8
[M+H-H2O]+	156.07731	130.8
[M+HCOO]-	218.07825	160.8
[M+CH3COO]-	232.09390	186.3
[M+Na-2H]-	194.05472	138.7
[M]+	173.07950	133.8
[M]-	173.08060	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe