CID 458593

3164-99-6

Structural Information

Molecular Formula

C₅H₁₁N₃O₂

SMILES

CCC(C(=O)O)N=C(N)N

InChI

InChI=1S/C5H11N3O2/c1-2-3(4(9)10)8-5(6)7/h3H,2H2,1H3,(H,9,10)(H4,6,7,8)

InChIKey

GSPZXGHHFDORDC-UHFFFAOYSA-N

Compound name

2-(diaminomethylideneamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 418
Patents: 145.08513 Da
Monoisotopic Mass: -0.6
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]+	146.09241	131.7
[M+Na]+	168.07435	136.6
[M-H]-	144.07785	131.1
[M+NH4]+	163.11895	151.2
[M+K]+	184.04829	137.0
[M+H-H2O]+	128.08239	125.8
[M+HCOO]-	190.08333	155.3
[M+CH3COO]-	204.09898	182.0
[M+Na-2H]-	166.05980	133.7
[M]+	145.08458	127.4
[M]-	145.08568	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe