CID 512105

Phosphinecarboxylic acid, bis(4-methylphenoxy)-, phenyl ester, oxide

Structural Information

Molecular Formula
C21H19O5P
SMILES
CC1=CC=C(C=C1)OP(=O)(C(=O)OC2=CC=CC=C2)OC3=CC=C(C=C3)C
InChI
InChI=1S/C21H19O5P/c1-16-8-12-19(13-9-16)25-27(23,26-20-14-10-17(2)11-15-20)21(22)24-18-6-4-3-5-7-18/h3-15H,1-2H3
InChIKey
IORAAQDUDVGXSM-UHFFFAOYSA-N
Compound name
phenyl bis(4-methylphenoxy)phosphorylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

382.09702 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.10430 190.0
[M+Na]+ 405.08624 195.7
[M-H]- 381.08974 198.4
[M+NH4]+ 400.13084 201.2
[M+K]+ 421.06018 193.1
[M+H-H2O]+ 365.09428 177.8
[M+HCOO]- 427.09522 216.7
[M+CH3COO]- 441.11087 217.5
[M+Na-2H]- 403.07169 191.0
[M]+ 382.09647 194.6
[M]- 382.09757 194.6
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