CID 9560

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Structural Information

Molecular Formula

C₇H₁₃O₆P

SMILES

CC(=CC(=O)OC)OP(=O)(OC)OC

InChI

InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3

InChIKey

GEPDYQSQVLXLEU-UHFFFAOYSA-N

Compound name

methyl 3-dimethoxyphosphoryloxybut-2-enoate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 146
References: 26300
Patents: 224.04497 Da
Monoisotopic Mass: 1.2
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]+	225.05225	145.7
[M+Na]+	247.03419	152.9
[M-H]-	223.03769	145.1
[M+NH4]+	242.07879	164.6
[M+K]+	263.00813	154.7
[M+H-H2O]+	207.04223	138.9
[M+HCOO]-	269.04317	173.0
[M+CH3COO]-	283.05882	187.1
[M+Na-2H]-	245.01964	147.9
[M]+	224.04442	153.9
[M]-	224.04552	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe