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

217
Patents

186.04459 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05187 140.5
[M+Na]+ 209.03381 148.4
[M-H]- 185.03731 140.7
[M+NH4]+ 204.07841 159.7
[M+K]+ 225.00775 146.2
[M+H-H2O]+ 169.04185 133.5
[M+HCOO]- 231.04279 166.7
[M+CH3COO]- 245.05844 176.7
[M+Na-2H]- 207.01926 144.3
[M]+ 186.04404 141.2
[M]- 186.04514 141.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.