CID 796927

53888-92-9

Structural Information

Molecular Formula

C₉H₁₁O₃P

SMILES

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

InChI

InChI=1S/C9H11O3P/c1-13(2,12)8-5-3-4-7(6-8)9(10)11/h3-6H,1-2H3,(H,10,11)

InChIKey

OVFGCNZVBFMNAT-UHFFFAOYSA-N

Compound name

3-dimethylphosphorylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 198.04459 Da
Monoisotopic Mass: 0.5
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]+	199.05187	142.0
[M+Na]+	221.03381	150.0
[M-H]-	197.03731	143.7
[M+NH4]+	216.07841	161.3
[M+K]+	237.00775	148.4
[M+H-H2O]+	181.04185	134.9
[M+HCOO]-	243.04279	168.7
[M+CH3COO]-	257.05844	182.2
[M+Na-2H]-	219.01926	144.8
[M]+	198.04404	143.7
[M]-	198.04514	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe