CID 13209642

87277-91-6

Structural Information

Molecular Formula

C₅H₁₀N₃O₄P

SMILES

C1=NN(C=N1)CC(CP(=O)(O)O)O

InChI

InChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)

InChIKey

ZXKJPBBOMRHTCH-UHFFFAOYSA-N

Compound name

[2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 207.0409 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]+	208.04818	144.5
[M+Na]+	230.03012	151.0
[M-H]-	206.03362	139.1
[M+NH4]+	225.07472	159.0
[M+K]+	246.00406	150.1
[M+H-H2O]+	190.03816	135.2
[M+HCOO]-	252.03910	165.9
[M+CH3COO]-	266.05475	175.5
[M+Na-2H]-	228.01557	146.6
[M]+	207.04035	144.2
[M]-	207.04145	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe