CID 23342

Creatinolfosfate

Structural Information

Molecular Formula

C₄H₁₂N₃O₄P

SMILES

CN(CCOP(=O)(O)O)C(=N)N

InChI

InChI=1S/C4H12N3O4P/c1-7(4(5)6)2-3-11-12(8,9)10/h2-3H2,1H3,(H3,5,6)(H2,8,9,10)

InChIKey

FOIPWTMKYXWFGC-UHFFFAOYSA-N

Compound name

2-[carbamimidoyl(methyl)amino]ethyl dihydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 7585
References: 531
Patents: 197.05655 Da
Monoisotopic Mass: -2.5
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]+	198.06383	141.1
[M+Na]+	220.04577	145.7
[M-H]-	196.04927	138.5
[M+NH4]+	215.09037	158.7
[M+K]+	236.01971	146.8
[M+H-H2O]+	180.05381	133.3
[M+HCOO]-	242.05475	169.1
[M+CH3COO]-	256.07040	187.9
[M+Na-2H]-	218.03122	143.1
[M]+	197.05600	139.9
[M]-	197.05710	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe