CID 12241332

Phosphoric acid bis(3,5-dimethylphenyl)ester

Structural Information

Molecular Formula
C16H19O4P
SMILES
CC1=CC(=CC(=C1)OP(=O)(O)OC2=CC(=CC(=C2)C)C)C
InChI
InChI=1S/C16H19O4P/c1-11-5-12(2)8-15(7-11)19-21(17,18)20-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3,(H,17,18)
InChIKey
XTCDRDNDDHPDJE-UHFFFAOYSA-N
Compound name
bis(3,5-dimethylphenyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

306.10208 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10936 171.0
[M+Na]+ 329.09130 179.5
[M-H]- 305.09480 176.1
[M+NH4]+ 324.13590 186.3
[M+K]+ 345.06524 176.9
[M+H-H2O]+ 289.09934 161.6
[M+HCOO]- 351.10028 197.5
[M+CH3COO]- 365.11593 205.1
[M+Na-2H]- 327.07675 171.7
[M]+ 306.10153 176.1
[M]- 306.10263 176.1
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