CID 121811

Isooctyl diphenyl phosphate

Structural Information

Molecular Formula
C20H27O4P
SMILES
CC(C)CCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
InChI
InChI=1S/C20H27O4P/c1-18(2)12-6-5-11-17-22-25(21,23-19-13-7-3-8-14-19)24-20-15-9-4-10-16-20/h3-4,7-10,13-16,18H,5-6,11-12,17H2,1-2H3
InChIKey
RCRYBQKHEDNBDN-UHFFFAOYSA-N
Compound name
6-methylheptyl diphenyl phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

452
Patents

362.1647 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.171976 191.6
[M+Na]+ 385.153918 194.8
[M-H]- 361.157424 195.7
[M+NH4]+ 380.198523 203.8
[M+K]+ 401.127858 192.2
[M+H-H2O]+ 345.161960 180.2
[M+HCOO]- 407.162901 217.2
[M+CH3COO]- 421.178551 215.4
[M+Na-2H]- 383.139366 191.9
[M]+ 362.16415142 197.6
[M]- 362.16524858 197.6
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