CID 112945

Phosphonic acid, [(2-methylphenyl)methyl]-, diethyl ester

Structural Information

Molecular Formula
C12H19O3P
SMILES
CCOP(=O)(CC1=CC=CC=C1C)OCC
InChI
InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3
InChIKey
SAVIMLRIKAZZCZ-UHFFFAOYSA-N
Compound name
1-(diethoxyphosphorylmethyl)-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

242.10718 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.11446 157.5
[M+Na]+ 265.09640 164.7
[M-H]- 241.09990 159.9
[M+NH4]+ 260.14100 176.0
[M+K]+ 281.07034 163.3
[M+H-H2O]+ 225.10444 149.2
[M+HCOO]- 287.10538 185.5
[M+CH3COO]- 301.12103 194.1
[M+Na-2H]- 263.08185 160.3
[M]+ 242.10663 163.6
[M]- 242.10773 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe