CID 12300328

10567-33-6

Structural Information

Molecular Formula

C₅H₁₀N₂O₂

SMILES

COC(=O)CCC(=N)N

InChI

InChI=1S/C5H10N2O2/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H3,6,7)

InChIKey

XKVAJOLMMZXXMN-UHFFFAOYSA-N

Compound name

methyl 4-amino-4-iminobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 130.07423 Da
Monoisotopic Mass: -1.0
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]+	131.08151	127.1
[M+Na]+	153.06345	133.1
[M-H]-	129.06695	127.0
[M+NH4]+	148.10805	148.0
[M+K]+	169.03739	133.3
[M+H-H2O]+	113.07149	121.8
[M+HCOO]-	175.07243	151.4
[M+CH3COO]-	189.08808	176.4
[M+Na-2H]-	151.04890	131.3
[M]+	130.07368	125.3
[M]-	130.07478	125.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe