CID 68740

118072-93-8

Structural Information

Molecular Formula

C₅H₁₀N₂O₇P₂

SMILES

C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)

InChIKey

XRASPMIURGNCCH-UHFFFAOYSA-N

Compound name

(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 5460
References: 63863
Patents: 271.99634 Da
Monoisotopic Mass: -4.3
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]+	273.00362	160.4
[M+Na]+	294.98556	165.3
[M-H]-	270.98906	152.7
[M+NH4]+	290.03016	172.2
[M+K]+	310.95950	164.9
[M+H-H2O]+	254.99360	150.6
[M+HCOO]-	316.99454	183.1
[M+CH3COO]-	331.01019	181.6
[M+Na-2H]-	292.97101	164.1
[M]+	271.99579	159.3
[M]-	271.99689	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe