CID 18506526

Ns00041684

Structural Information

Molecular Formula

C₄H₁₀N₃O₅P

SMILES

CN(C(C(=O)O)P(=O)(O)O)C(=N)N

InChI

InChI=1S/C4H10N3O5P/c1-7(4(5)6)2(3(8)9)13(10,11)12/h2H,1H3,(H3,5,6)(H,8,9)(H2,10,11,12)

InChIKey

CFPWPNDPUSLDPF-UHFFFAOYSA-N

Compound name

2-[carbamimidoyl(methyl)amino]-2-phosphonoacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 296
Patents: 211.03581 Da
Monoisotopic Mass: -2.9
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]+	212.043086	142.7
[M+Na]+	234.025028	146.6
[M-H]-	210.028534	138.9
[M+NH4]+	229.069633	158.6
[M+K]+	249.998968	148.1
[M+H-H2O]+	194.033070	135.1
[M+HCOO]-	256.034011	167.6
[M+CH3COO]-	270.049661	189.0
[M+Na-2H]-	232.010476	142.0
[M]+	211.03526142	139.0
[M]-	211.03635858	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe