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]+ 325.07548 172.1
[M+Na]+ 347.05742 182.3
[M-H]- 323.06092 178.7
[M+NH4]+ 342.10202 188.6
[M+K]+ 363.03136 178.0
[M+H-H2O]+ 307.06546 163.5
[M+HCOO]- 369.06640 195.6
[M+CH3COO]- 383.08205 209.1
[M+Na-2H]- 345.04287 173.0
[M]+ 324.06765 180.1
[M]- 324.06875 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