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

377
Patents

362.1647 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.17198 191.6
[M+Na]+ 385.15392 194.8
[M-H]- 361.15742 195.7
[M+NH4]+ 380.19852 203.8
[M+K]+ 401.12786 192.2
[M+H-H2O]+ 345.16196 180.2
[M+HCOO]- 407.16290 217.2
[M+CH3COO]- 421.17855 215.4
[M+Na-2H]- 383.13937 191.9
[M]+ 362.16415 197.6
[M]- 362.16525 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