CID 170452686

Phosphoric acid (2-methylphenyl)(3-methylphenyl)(4-methylphenyl) ester

Structural Information

Molecular Formula
C21H21O4P
SMILES
CC1=CC(=CC=C1)C2=C(C=CC(=C2C3=CC=CC=C3C)C)OP(=O)(O)O
InChI
InChI=1S/C21H21O4P/c1-14-7-6-9-17(13-14)21-19(25-26(22,23)24)12-11-16(3)20(21)18-10-5-4-8-15(18)2/h4-13H,1-3H3,(H2,22,23,24)
InChIKey
XJALTFABPXOQGX-UHFFFAOYSA-N
Compound name
[4-methyl-3-(2-methylphenyl)-2-(3-methylphenyl)phenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.11774 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.125016 189.0
[M+Na]+ 391.106958 196.7
[M-H]- 367.110464 195.8
[M+NH4]+ 386.151563 200.5
[M+K]+ 407.080898 192.1
[M+H-H2O]+ 351.115000 178.0
[M+HCOO]- 413.115941 213.3
[M+CH3COO]- 427.131591 215.1
[M+Na-2H]- 389.092406 188.1
[M]+ 368.11719142 191.3
[M]- 368.11828858 191.3
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.