CID 12026

Pinacolyl methylphosphonic acid

Structural Information

Molecular Formula

C₇H₁₇O₃P

SMILES

CC(C(C)(C)C)OP(=O)(C)O

InChI

InChI=1S/C7H17O3P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3,(H,8,9)

InChIKey

BLALDUPQYCGKAG-UHFFFAOYSA-N

Compound name

3,3-dimethylbutan-2-yloxy(methyl)phosphinic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 34
References: 225
Patents: 180.09154 Da
Monoisotopic Mass: 1.1
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]+	181.098816	143.6
[M+Na]+	203.080758	150.6
[M-H]-	179.084264	141.8
[M+NH4]+	198.125363	164.0
[M+K]+	219.054698	151.1
[M+H-H2O]+	163.088800	138.1
[M+HCOO]-	225.089741	167.6
[M+CH3COO]-	239.105391	180.4
[M+Na-2H]-	201.066206	146.7
[M]+	180.09099142	147.1
[M]-	180.09208858	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe