CID 512096

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

Structural Information

Molecular Formula
C14H13O5P
SMILES
CC1=CC=C(C=C1)OP(=O)(C(=O)OC2=CC=CC=C2)O
InChI
InChI=1S/C14H13O5P/c1-11-7-9-13(10-8-11)19-20(16,17)14(15)18-12-5-3-2-4-6-12/h2-10H,1H3,(H,16,17)
InChIKey
NBWATDHMSKFGBS-UHFFFAOYSA-N
Compound name
(4-methylphenoxy)-phenoxycarbonylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

292.05005 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05733 164.2
[M+Na]+ 315.03927 170.8
[M-H]- 291.04277 168.6
[M+NH4]+ 310.08387 178.9
[M+K]+ 331.01321 169.0
[M+H-H2O]+ 275.04731 154.6
[M+HCOO]- 337.04825 190.9
[M+CH3COO]- 351.06390 196.8
[M+Na-2H]- 313.02472 167.0
[M]+ 292.04950 167.4
[M]- 292.05060 167.4
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