CID 568918

2-methylbenzylphosphonic acid

Structural Information

Molecular Formula

C₈H₁₁O₃P

SMILES

CC1=CC=CC=C1CP(=O)(O)O

InChI

InChI=1S/C8H11O3P/c1-7-4-2-3-5-8(7)6-12(9,10)11/h2-5H,6H2,1H3,(H2,9,10,11)

InChIKey

LGLVXZBJGHANDM-UHFFFAOYSA-N

Compound name

(2-methylphenyl)methylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 219
Patents: 186.04459 Da
Monoisotopic Mass: 0.3
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]+	187.051866	140.5
[M+Na]+	209.033808	148.4
[M-H]-	185.037314	140.7
[M+NH4]+	204.078413	159.7
[M+K]+	225.007748	146.2
[M+H-H2O]+	169.041850	133.5
[M+HCOO]-	231.042791	166.7
[M+CH3COO]-	245.058441	176.7
[M+Na-2H]-	207.019256	144.3
[M]+	186.04404142	141.2
[M]-	186.04513858	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe