CID 246551

Bis(3,5-dimethylphenyl) chlorophosphate

Structural Information

Molecular Formula
C16H18ClO3P
SMILES
CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)C)C)Cl)C
InChI
InChI=1S/C16H18ClO3P/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
InChIKey
VYHGCXOQLBEEJN-UHFFFAOYSA-N
Compound name
1-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-3,5-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

324.0682 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.075476 172.1
[M+Na]+ 347.057418 182.3
[M-H]- 323.060924 178.7
[M+NH4]+ 342.102023 188.6
[M+K]+ 363.031358 178.0
[M+H-H2O]+ 307.065460 163.5
[M+HCOO]- 369.066401 195.6
[M+CH3COO]- 383.082051 209.1
[M+Na-2H]- 345.042866 173.0
[M]+ 324.06765142 180.1
[M]- 324.06874858 180.1
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

patents stripe