CID 10197817

Creatine ethyl ester

Structural Information

Molecular Formula

C₆H₁₃N₃O₂

SMILES

CCOC(=O)CN(C)C(=N)N

InChI

InChI=1S/C6H13N3O2/c1-3-11-5(10)4-9(2)6(7)8/h3-4H2,1-2H3,(H3,7,8)

InChIKey

UFUWQSYRGLMLKP-UHFFFAOYSA-N

Compound name

ethyl 2-[carbamimidoyl(methyl)amino]acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 20
References: 529
Patents: 159.10077 Da
Monoisotopic Mass: -0.5
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]+	160.108046	135.8
[M+Na]+	182.089988	140.8
[M-H]-	158.093494	137.1
[M+NH4]+	177.134593	155.9
[M+K]+	198.063928	142.2
[M+H-H2O]+	142.098030	129.6
[M+HCOO]-	204.098971	161.3
[M+CH3COO]-	218.114621	187.4
[M+Na-2H]-	180.075436	138.9
[M]+	159.10022142	134.7
[M]-	159.10131858	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe